Chemical : (2,4-Dihydroxyphenyl){1~2~,1~6~,3~2~,3~4~-tetrahydroxy-1~4~-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2~5~-methyl-2~1~,2~2~,2~3~,2~4~-tetrahydro[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~2~-yl}me
Casrn : 152551-91-2 |
MolName : (2,4-Dihydroxyphenyl){1~2~,1~6~,3~2~,3~4~-tetrahydroxy-1~4~-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2~5~-methyl-2~1~,2~2~,2~3~,2~4~-tetrahydro[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~2~-yl}me |
MolecularFormula : C39H36O9 |
Smiles : CC(C)=CCc(c(oc(-c1cc(O)c([C@@H]([C@H]2C(c(ccc(O)c3)c3O)=O)C=C(C)C[C@H]2c(ccc(O)c2)c2O)c(O)c1)c1)c1cc1)c1O |
InChI : InChI=1S/C39H36O9/c1-19(2)4-8-27-30(42)11-5-21-16-35(48-39(21)27)22-14-33(45)37(34(46)15-22)29-13-20(3)12-28(25-9-6-23(40)17-31(25)43)36(29)38(47)26-10-7-24(41)18-32(26)44/h4-7,9-11,13-18,28-29,36,40-46H,8,12H2,1-3H3/t28-,29+,36-/m0/s1 |
InChIK : TZOIGLRIMJUSFR-WEPHICOPSA-N |
CanonicalSyTyLFy : 36c694931bfbb70c |
TotalMolweight : 648.706 |
Molweight : 648.706 |
MonoisotopicMass : 648.235935 |
CLogP : 8.3329 |
CLogS : -7.792 |
H Acceptors : 9 |
H Donors : 7 |
TotalSurfaceArea : 476.75 |
Relative PSA : 0.24929 |
PolarSurfaceArea : 171.82 |
Druglikeness : 0.30333 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.41667 |
Molecula Flexibility : 0.3302 |
Molecular Complexity : 0.97768 |
Fragments : 1 |
Non HAtoms : 48 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 3 |
Rotatable Bond : 7 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 5 |
Aromatic Atoms : 27 |
Sp3Atoms : 15 |
Symmetricatoms : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
2 Click to Load Molecule - (2,4-Dihydroxyphenyl){1~2~,1~6~,3~2~,3~4~-tetrahydroxy-1~4~-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2~5~-methyl-2~1~,2~2~,2~3~,2~4~-tetrahydro[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~2~-yl}me
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