Ampelopsin B
PubChem CID: 5318088
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| Compound Synonyms | Ampelopsin B, (+)-Ampelopsin B, 130518-19-3, Ampelopsin B, (+)-, BX77KJ8J5L, UNII-BX77KJ8J5L, (1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol, Benzo(6,7)cyclohepta(1,2,3-cd)benzofuran-4,8,10-triol, 1,6,7,11b-tetrahydro-1,7-bis(4-hydroxyphenyl)-, (1S,7S,11bS)-, Benzo(6,7)cyclohepta(1,2,3-cd)benzofuran-4,8,10-triol, 1,6,7,11b-tetrahydro-1,7-bis(4-hydroxyphenyl)-, (1alpha,7alpha,11balpha)-(+)-, CHEBI:76191, DTXSID80415734, Q4748113, (1S,7S,11bS)-1,7-bis(4-hydroxyphenyl)-1,6,7,11b-tetrahydro-2-oxadibenzo[cd,h]azulene-4,8,10-triol, BENZO(6,7)CYCLOHEPTA(1,2,3-CD)BENZOFURAN-4,8,10-TRIOL, 1,6,7,11B-TETRAHYDRO-1,7-BIS(4-HYDROXYPHENYL)-, (1.ALPHA.,7.ALPHA.,11B.ALPHA.)-(+)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CC3CCCC4CC(C5CCCCC5)C(C5CCCCC25)C34)CC1 |
| Np Classifier Class | Oligomeric stibenes |
| Deep Smiles | Occcccc6))[C@H]Occ[C@@H]5cccO)ccc6[C@@H]Cc%11ccc%15)O)))))cccccc6))O)))))))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CC3CCCC4OC(C5CCCCC5)C(C5CCCCC25)C34)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H22O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2Cc3cccc4c3C(c3ccccc32)C(c2ccccc2)O4)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JJCVXDDMIRXVJA-YNOBPPCASA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -3.881 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.502 |
| Synonyms | ampelopsin b |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOC |
| Compound Name | Ampelopsin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 454.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.122516541176471 |
| Inchi | InChI=1S/C28H22O6/c29-17-5-1-14(2-6-17)21-10-16-9-19(31)13-24-25(16)27(22-11-20(32)12-23(33)26(21)22)28(34-24)15-3-7-18(30)8-4-15/h1-9,11-13,21,27-33H,10H2/t21-,27-,28+/m0/s1 |
| Smiles | C1[C@H](C2=C(C=C(C=C2O)O)[C@@H]3[C@H](OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ampelopsis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18481015