Acetylthevetin B
PubChem CID: 158042
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| Compound Synonyms | Acetylthevetin B, 82145-55-9, Thevetin B monoacetate, [2-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate, Card-20(22)-enolide, 3-((O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl-(1->4)-2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-, DTXSID901002498, 3-{[Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2-O-acetyl-6-deoxy-3-O-methylhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide, Card-20(22)-enolide, 3-[(O-beta-D-glucopyranosyl-(1-->6)-O-beta-D-glucopyranosyl-(1-->4)-2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-glucopyranosyl)oxy]-14-hydroxy-, (3beta,5beta)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 279.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCCC(CCC7CCCCC7)C6)CC5)CC4CCC23)C1 |
| Np Classifier Class | Cardenolides |
| Deep Smiles | COCCOC=O)C)))COCCCCCC6)CCCC6CCCC6O)CCC5C=CC=O)OC5)))))))))C)))))))))C))))))OCC6OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O)))))))C |
| Heavy Atom Count | 63.0 |
| 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 | 1680.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[[14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-3-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H68O19 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCCC(COC7CCCCO7)O6)CO5)CC4CCC23)CO1 |
| Inchi Key | ILSCMGXPNCDKNU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | acetylthevetin b |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OC1, CO, COC, COC(C)=O, COC(C)OC |
| Compound Name | Acetylthevetin B |
| Exact Mass | 900.435 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 900.435 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 901.0 |
| 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/C44H68O19/c1-19-36(63-40-35(53)33(51)31(49)28(62-40)18-57-39-34(52)32(50)30(48)27(16-45)61-39)37(55-5)38(59-20(2)46)41(58-19)60-23-8-11-42(3)22(15-23)6-7-26-25(42)9-12-43(4)24(10-13-44(26,43)54)21-14-29(47)56-17-21/h14,19,22-28,30-41,45,48-54H,6-13,15-18H2,1-5H3 |
| Smiles | CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)OC(=O)C)OC)OC7C(C(C(C(O7)COC8C(C(C(C(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 Cerbera Manghas (Plant) Rel Props:Reference:ISBN:9770972795006