(1S,8R,9R,10S,17S)-9-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-8,17-bis(4-hydroxyphenyl)-10-[(S)-(4-hydroxyphenyl)-[(1S,8R,9R,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]methyl]-16-oxatetracyclo[9.6.1.02,7.015,18]octadeca-2(7),3,5,11(18),12,14-hexaene-4,6,13-triol
PubChem CID: 76332080
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| Compound Synonyms | CHEMBL3109436 |
|---|---|
| Topological Polar Surface Area | 331.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 102.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,8R,9R,10S,17S)-9-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-8,17-bis(4-hydroxyphenyl)-10-[(S)-(4-hydroxyphenyl)-[(1S,8R,9R,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]methyl]-16-oxatetracyclo[9.6.1.02,7.015,18]octadeca-2(7),3,5,11(18),12,14-hexaene-4,6,13-triol |
| Prediction Hob | 0.0 |
| Xlogp | 13.8 |
| Molecular Formula | C84H64O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVCFYOSRYQACKS-ZXTPBSAYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.37 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.457 |
| Compound Name | (1S,8R,9R,10S,17S)-9-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-8,17-bis(4-hydroxyphenyl)-10-[(S)-(4-hydroxyphenyl)-[(1S,8R,9R,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]methyl]-16-oxatetracyclo[9.6.1.02,7.015,18]octadeca-2(7),3,5,11(18),12,14-hexaene-4,6,13-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1360.41 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1360.41 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 1361.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -16.856044541176473 |
| Inchi | InChI=1S/C84H64O18/c85-45-13-1-38(2-14-45)68-72-58(28-53(93)33-63(72)98)80-75-61(31-56(96)36-66(75)101-83(80)42-9-21-49(89)22-10-42)77(68)70(40-5-17-47(87)18-6-40)79-62-32-57(97)37-67-76(62)81(84(102-67)43-11-23-50(90)24-12-43)59-29-54(94)34-64(99)73(59)69(39-3-15-46(86)16-4-39)78(79)60-30-55(95)35-65-74(60)71(44-25-51(91)27-52(92)26-44)82(100-65)41-7-19-48(88)20-8-41/h1-37,68-71,77-99H/t68-,69-,70-,71+,77+,78+,79+,80+,81+,82-,83-,84-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@@H]([C@@H](C3=C4[C@@H]([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@@H]([C@@H]7[C@@H](C8=C(C=C(C=C8O)O)[C@@H]9[C@H](OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)C1=C2[C@@H]([C@H](OC2=CC(=C1)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O |
| Nring | 17.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients