Ephedrannin A
PubChem CID: 21676348
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| Compound Synonyms | Ephedrannin A, (1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one, 82001-39-6, SCHEMBL11130617, CHEBI:178150, FS-10603, Ent-Epiafzelechin(2a->O-7,4a->8)kaempferol, 3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavone, 3,5,11,13,15-Pentahydroxy-2,8-bis(4-hydroxyphenyl)-8,14-methano-4H,14H-1-benzopyrano[7,8-D][1,3]benzodioxocin-4-one, 9CI |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C1CCC1CC3(C4CCCCC4)CC4CCCCC4C(C3)C12 |
| Np Classifier Class | Proanthocyanins |
| Deep Smiles | Occcccc6))coccc=O)c6O)))cO)ccc6[C@@H]ccO)cccc6O[C@]O%12)[C@H]%10O))cccccc6))O)))))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Prunus armeniaca (apricot). Ephedrannin A is found in fruits. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C1CCC1OC3(C4CCCCC4)CC(C4CCCCC4O3)C12 |
| Classyfire Subclass | Biflavonoids and polyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,13R,21S)-6,9,17,19,21-pentahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),5,9,15,17,19-heptaen-7-one |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Biflavonoids and polyflavonoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H20O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c3c(ccc12)OC1(c2ccccc2)CC3c2ccccc2O1 |
| Inchi Key | GPBSBBVDERLESN-QZFRTWIZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | 3,4',5,7-Tetrahydroxyflavan(2->7,4->8)-3,4',5,7-tetrahydroxyflavone, 3,5,11,13,15-Pentahydroxy-2,8-bis(4-hydroxyphenyl)-8,14-methano-4H,14H-1-benzopyrano[7,8-d][1,3]benzodioxocin-4-one, 9CI, ent-Epiafzelechin(2a->O-7,4a->8)kaempferol, 3,5,11,13,15-Pentahydroxy-2,8-bis(4-hydroxyphenyl)-8,14-methano-4H,14H-1-benzopyrano[7,8-D][1,3]benzodioxocin-4-one, 9ci, ent-Epiafzelechin(2a->o-7,4a->8)kaempferol, Ephedrannin a, ephedrannin a |
| Esol Class | Poorly soluble |
| Functional Groups | CO, c=O, cO, cO[C@](c)(C)Oc, coc |
| Compound Name | Ephedrannin A |
| Kingdom | Organic compounds |
| Exact Mass | 556.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 556.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H20O11/c31-14-5-1-12(2-6-14)27-26(37)25(36)22-18(35)11-20-23(28(22)39-27)24-21-17(34)9-16(33)10-19(21)40-30(41-20,29(24)38)13-3-7-15(32)8-4-13/h1-11,24,29,31-35,37-38H/t24-,29-,30+/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(O2)C4=C(C=C3O)O[C@@]5([C@H]([C@H]4C6=C(C=C(C=C6O5)O)O)O)C7=CC=C(C=C7)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
| 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