CID 6712231
PubChem CID: 6712231
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| Compound Synonyms | Hopeaphenol, NSC661748, NSC-661748, CHEMBL1981938, NCI60_021435, [6,7]cyclohepta[1,2,3-cd]benzofuran]-4,4',8,8', 10,10'-hexol, 1,1',6,6',7,7',11b,11'b-octahydro-1,1',7,7'- tetrakis(4-hydroxyphenyl)-, [1.alpha.,6.beta.(1'R*,6'S*,7'R*),7.alpha]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCC4C3C2C2CCCCC2C(C2CCCCC2)C4C2C3CCCC4CC(C5CCCCC5)C(C5CCCCC5C2C2CCCCC2)C43)CC1 |
| Np Classifier Class | Oligomeric stibenes |
| Deep Smiles | Occcccc6))[C@@H][C@@H][C@@H][C@@H]cccccc6))O)))))ccO)cccc6Ccc%11ccO)cc6O[C@@H]9cccccc6))O))))))))))))))))O)))))))cccO)ccc6Ccc%11cO)ccc6)O))))))[C@H]O5)cccccc6))O |
| Heavy Atom Count | 68.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2OC3CCCC4C3C2C2CCCCC2C(C2CCCCC2)C4C2C3CCCC4OC(C5CCCCC5)C(C5CCCCC5C2C2CCCCC2)C43)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (8S,9R,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,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]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 9.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C56H42O12 |
| Scaffold Graph Node Bond Level | c1ccc(C2Oc3cccc4c3C2c2ccccc2C(c2ccccc2)C4C2c3cccc4c3C(c3ccccc3C2c2ccccc2)C(c2ccccc2)O4)cc1 |
| Inchi Key | YQQUILZPDYJDQJ-BQKWOQCQSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | hopeaphenol |
| Esol Class | Insoluble |
| Functional Groups | cO, cOC |
| Compound Name | CID 6712231 |
| Exact Mass | 906.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 906.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 906.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51-,52-,53?,54?,55+,56+/m0/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C3=C4C([C@H](OC4=CC(=C3)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)[C@@H]7[C@H](C8=C(C=C(C=C8O)O)C9[C@H](OC1=CC(=CC7=C91)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hopea Odorata (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Vateria Indica (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042138