CID 131753052
PubChem CID: 131753052
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| Compound Synonyms | Alatanin B |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 508.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CCC2CCCC(CC3CC4CCC(CC5CCCC(CCC(C)CCC6CCCCC6)C5)CC4CC3C3CCCC(CC4CCCCC4)C3)C2)C1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | OCCOCOcccccc6O))))c[o+]cccOCOCCOC=O)/C=C/cccOC))ccc6)OC)))O))))))))))CCC6O))O))O))))))ccc6cc%10OCOCCOCOCCOC=O)/C=C/cccOC))ccc6)OC)))O))))))))))CCC6O))O))O)))))))CCC6O))O))O)))))))))O))))))))))))CCC6O))O))O |
| Heavy Atom Count | 95.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from purple yam tubers (Dioscorea alata). Alatanin B is found in root vegetables. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OCC2CCCC(OC3CC4CCC(OC5CCCC(COC(O)CCC6CCCCC6)O5)CC4OC3C3CCCC(OC4CCCCO4)C3)O2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2420.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C61H71O34+ |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(OCC2CCCC(Oc3cc4ccc(OC5CCCC(COC(=O)C=Cc6ccccc6)O5)cc4[o+]c3-c3cccc(OC4CCCCO4)c3)O2)O1 |
| Inchi Key | XGIATRRVWDRDPO-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 25.0 |
| Synonyms | Alatanin B, alatanin b |
| Substituent Name | Flavonoid-7-o-glycoside, Flavonoid-3-o-glycoside, Monohydroxyflavonoid, Hydroxyflavonoid, 4'-hydroxyflavonoid, Cinnamic acid ester, Hydroxycinnamic acid or derivatives, Hydroxycinnamic acid, Coumaric acid or derivatives, Cinnamic acid or derivatives, Cinnamic acid, O-glycosyl compound, Glycosyl compound, Disaccharide, M-dimethoxybenzene, Dimethoxybenzene, 1-benzopyran, Methoxyphenol, Benzopyran, Phenylpropene, Methoxybenzene, Styrene, Phenol ether, Anisole, Phenol, Fatty acid ester, Alkyl aryl ether, Fatty acyl, Benzenoid, Oxane, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous ester, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Secondary alcohol, Polyol, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Carboximidic acid, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Organic cation, Aromatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)OC, c/C=C/C(=O)OC, cO, cOC, cOC(C)OC, c[o+]c |
| Compound Name | CID 131753052 |
| Kingdom | Organic compounds |
| Exact Mass | 1347.38 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1347.38 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1348.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C61H70O34/c1-81-32-11-23(12-33(82-2)43(32)67)5-9-41(65)85-20-38-46(70)50(74)53(77)58(93-38)87-22-40-48(72)52(76)56(80)61(95-40)91-36-18-27-29(64)16-26(17-30(27)89-57(36)25-7-8-28(63)31(15-25)90-60-55(79)49(73)45(69)37(19-62)92-60)88-59-54(78)51(75)47(71)39(94-59)21-86-42(66)10-6-24-13-34(83-3)44(68)35(14-24)84-4/h5-18,37-40,45-56,58-62,69-80H,19-22H2,1-4H3,(H3-,63,64,65,66,67,68)/p+1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4=CC5=C(C=C(C=C5[O+]=C4C6=CC(=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)COC(=O)/C=C/C9=CC(=C(C(=C9)OC)O)OC)O)O)O)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-3-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Alata (Plant) Rel Props:Reference:ISBN:9788185042145