Peruvoside
PubChem CID: 12314120
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| Compound Synonyms | peruvoside, Encordin, Peruvosid, 1182-87-2, Cannogenin thevetoside, UNII-CT36KGC6A6, PERUVOSIDE [MI], EINECS 214-659-9, (3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde, PERUVOSIDE [WHO-DD], CT36KGC6A6, Cannogenin .alpha.-l-thevetoside, DTXSID70881388, Peruvoside (90%), 3-((6-Deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-19-oxo-card-20(22)-enolide, (3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2S,3R,4S,5R,6R)-3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde, Card-20(22)-enolide, 3-((6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-19-oxo-, (3-beta,5-beta)-, Cannogenin alpha-L-thevetoside, (3S,5R,8R,9S,10R,13R,14S,17R)-3-((2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthrene-10-carbaldehyde, (3S,5R,8R,9S,10R,13R,14S,17R)-3-((2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthrene-10-carbaldehyde, (3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde, Card-20(22)-enolide, 3-[(6-deoxy-3-O-methyl-a-L-glucopyranosyl)oxy]-14-hydroxy-19-oxo-, (3ss,5ss)-, Peruvoside (6CI,7CI,8CI), (3ss,5ss)-3-[(6-Deoxy-3-O-methyl-a-L-glucopyranosyl)oxy]-14-hydroxy-19-oxocard-20(22)-enolide, Cannogenin a-L-thevetoside, Encordin, Peruvosid, SCHEMBL700735, CHEMBL1075790, CHEBI:135825, DTXCID501022650, DB13756, 3 beta,14 beta-dihydroxy-19-oxo-5 beta-card-20(22)-enolide-3 alpha-L-thevetoside, FD146105, HY-108016, CS-0027154, E88664, Q7171218, (3b,5b)-3-[(6-Deoxy-3-O-methyl-a-L-glucopyranosyl)oxy]-14-hydroxy-19-oxocard-20(22)-enolide, Cannogenin ?-L-thevetoside, Encordin, (3beta,5beta)-3-((6-Deoxy-3-O-methyl-alpha-L -glucopyranosyl)oxy)-14-hydroxy-19-oxocard-20(22)-enolide, 214-659-9, CARD-20(22)-ENOLIDE, 3-((6-DEOXY-3-O-METHYL-.ALPHA.-L-GLUCOPYRANOSYL)OXY)-14-HYDROXY-19-OXO-, (3.BETA.,5.BETA.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | CO[C@H][C@H]O)[C@H]O[C@H]CC[C@][C@@H]C6)CC[C@@H][C@@H]6CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C)))))))))C=O)))))))O[C@H][C@@H]6O))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O9 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMTSPAGBAFCORP-HBUONDEYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.732 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.59 |
| Synonyms | 19-oxoneriifolin(peruvoside), peruvoside |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=O, CO, COC, CO[C@@H](C)OC |
| Compound Name | Peruvoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 548.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.573272600000003 |
| Inchi | InChI=1S/C30H44O9/c1-16-24(33)26(36-3)25(34)27(38-16)39-19-6-10-29(15-31)18(13-19)4-5-22-21(29)7-9-28(2)20(8-11-30(22,28)35)17-12-23(32)37-14-17/h12,15-16,18-22,24-27,33-35H,4-11,13-14H2,1-3H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28+,29+,30-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)O)OC)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cascabela Thevetia (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042084; ISBN:9788185042138; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Thevetia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thevetia Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients