ent-Apigeniflavan-(2alpha->7,4alpha->8)-epiafzelechin
PubChem CID: 442687
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| Compound Synonyms | Mahuannin D, 88010-42-8, ent-Apigeniflavan-(2alpha->7,4alpha->8)-epiafzelechin, CHEBI:6647, SCHEMBL4742863, DTXSID801007902, (1S,5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol, (2R,3R,8S)-2,8-bis(4-hydroxyphenyl)-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13-tetrol, 2,8-Bis(4-hydroxyphenyl)-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13-tetrol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCC4CC5(C6CCCCC6)CC6CCCCC6C(C5)C4C3C2)CC1 |
| Np Classifier Class | Proanthocyanins |
| Deep Smiles | Occcccc6))[C@H]OccC[C@H]6O)))cO)ccc6[C@H]C[C@@]O6)Occ6cO)ccc6)O)))))))cccccc6))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCC4OC5(C6CCCCC6)CC(C6CCCCC6O5)C4C3O2)CC1 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 872.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,5R,6R,13S)-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19-tetrol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H24O9 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccc4c(c3O2)C2CC(c3ccccc3)(Oc3ccccc32)O4)cc1 |
| Inchi Key | BHGCRZWUKWPRDM-JAPFCTHZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | mahuannin d |
| Esol Class | Poorly soluble |
| Functional Groups | CO, cO, cOC, cO[C@](c)(C)Oc |
| Compound Name | ent-Apigeniflavan-(2alpha->7,4alpha->8)-epiafzelechin |
| Exact Mass | 528.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 528.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H24O9/c31-16-5-1-14(2-6-16)28-23(36)11-19-21(34)12-25-27(29(19)37-28)20-13-30(39-25,15-3-7-17(32)8-4-15)38-24-10-18(33)9-22(35)26(20)24/h1-10,12,20,23,28,31-36H,11,13H2/t20-,23+,28+,30-/m0/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H]4C[C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)C7=CC=C(C=C7)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18975262