Thevetin A
PubChem CID: 441873
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| Compound Synonyms | Thevetin A, 37933-66-7, Cannogenin 3-O-gentiobiosylthevetoside, UNII-788WS2ZR7A, 788WS2ZR7A, EINECS 253-722-5, THEVETIN A [MI], Cannogenin + L-thevetose + 2-glucose, CHEBI:28841, Cannogenin + L-thevetose + 2-glucose [German], 3beta-(beta-D-glucopyranosyl-(1-6)-beta-D-glucopyranosyl-(1-4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-19-oxo-5beta-card-20(22)-enolide, Card-20(22)-enolide, 3-[(O-beta-D-glucopyranosyl-(1-->6)-O-beta-D-glucopyranosyl-(1-->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-19-oxo-, (3beta,5beta)-, (3beta,5beta)-3-((O-beta-D-glucopyranosyl-(1.6)-O-D-glucopyranosyl-(1.4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-19-oxocard-20(22)-enolide, 3beta-(beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyloxy)-14-hydroxy-19-oxo-5beta-card-20(22)-enolide, 5-beta-Card-20(22)-enolide, 3-beta-((O-beta-D-glucopyranosyl-(1-6)-O-D-glucopyranosyl-(1-4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-19-oxo-, CARD-20(22)-ENOLIDE, 3-((O-.BETA.-D-GLUCOPYRANOSYL-(1->6)-O-.BETA.-D-GLUCOPYRANOSYL-(1->4)-6-DEOXY-3-O-METHYL-.ALPHA.-L-GLUCOPYRANOSYL)OXY)-14-HYDROXY-19-OXO-, (3.BETA.,5.BETA.)-, SCHEMBL867986, DTXSID001043293, LMST01120019, HY-W671746, DA-59516, CS-0755276, NS00093828, C08882, E88983, Q27103924, (3beta,5beta)-3-[(O-beta-D-glucopyranosyl-(1->6)-O-D-glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-19-oxocard-20(22)-enolide, (3I(2),5I(2))-3-[(O-I(2)-D-glucopyranosyl-(1adagger?)-O-D-glucopyranosyl-(1adagger?)-6-deoxy-3-O-methyl-I+/--L-glucopyranosyl)oxy]-14-hydroxy-19-oxocard-20(22)-enolide, CARD-20(22)-ENOLIDE, 3-((O-BETA-D-GLUCOPYRANOSYL-(1->6)-O-BETA-D-GLUCOPYRANOSYL-(1->4)-6-DEOXY-3-O-METHYL-ALPHA-L-GLUCOPYRANOSYL)OXY)-14-HYDROXY-19-OXO-, (3BETA,5BETA)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 290.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)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@@H]O[C@H]CO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O))O))O)))))))C |
| Heavy Atom Count | 61.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-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 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H64O19 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 |
| Inchi Key | WPNLWBRKPZXVGD-QMFRUYISSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | 19-oxocerberoside (thevetin a), thevetin a |
| Functional Groups | CC1=CC(=O)OC1, CC=O, CO, COC, CO[C@@H](C)OC |
| Compound Name | Thevetin A |
| Exact Mass | 872.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 872.404 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 872.9 |
| 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/C42H64O19/c1-18-35(61-38-33(51)31(49)29(47)26(60-38)16-56-37-32(50)30(48)28(46)25(14-43)59-37)36(54-3)34(52)39(57-18)58-21-6-10-41(17-44)20(13-21)4-5-24-23(41)7-9-40(2)22(8-11-42(24,40)53)19-12-27(45)55-15-19/h12,17-18,20-26,28-39,43,46-53H,4-11,13-16H2,1-3H3/t18-,20+,21-,22+,23-,24+,25+,26+,28+,29+,30-,31-,32+,33+,34-,35-,36-,37+,38-,39-,40+,41+,42-/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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Cascabela Thevetia (Plant) Rel Props:Reference:ISBN:9788172361150