Torvonin A
PubChem CID: 131751074
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| Compound Synonyms | Torvonin A, CHEBI:176299, DTXSID401113165, 2-[4,5-dihydroxy-2-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol, 99956-65-7, I(2)-L-Mannopyranoside, (3I(2),5I+/-,6I+/-,25S)-6-hydroxyspirostan-3-yl 6-deoxy-2-O-(6-deoxy-I(2)-L-mannopyranosyl)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCC3C(CCC4C3CCC3C5CC6(CCCCC6)CC5CC34)C2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | CCCCCOC6))OCCC5C))CCC5)CCCO)CCC6CC%10)))C)CCCC6)OCOCC)CCC6OCOCC)CCC6O))O))O)))))))O))O)))))))))))))))C |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Solanum torvum (pea eggplant). Torvonin A is found in fruits. |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-2-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H64O12 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCC3C(CCC4C3CCC3C5CC6(CCCCO6)OC5CC34)C2)OC1 |
| Inchi Key | DRHJMJVSLJEJHE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Torvonin A, torvonin a, torvonin a (neochlorogenin glycoside) |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Torvonin A |
| Kingdom | Organic compounds |
| Exact Mass | 724.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 724.44 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 724.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H64O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(40)25-13-21(8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-34(32(44)30(42)20(4)48-36)50-35-33(45)31(43)29(41)19(3)47-35/h17-36,40-45H,7-16H2,1-6H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)O)O)C)O)C)C)OC1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Steroidal saponins |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Torvum (Plant) Rel Props:Reference:ISBN:9788172361150