7-(Acetyloxy)-21-hydroxy-6-methoxy-4,4,8-trimethyl-3-oxocarda-1,14,20(22)-trienolide
PubChem CID: 188754
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| Compound Synonyms | 113375-81-8, Isonimolide, 7-(acetyloxy)-21-hydroxy-6-methoxy-4,4,8-trimethyl-3-oxocarda-1,14,20(22)-trienolide, DTXSID50921054 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCC(C)C4)CCC23)C1 |
| Np Classifier Class | Apotirucallane triterpenoids, Limonoids |
| Deep Smiles | COCCOC=O)C)))CC)C=CCCC5C)CCC9CC%13CC)C)C=O)C=C6)))))C))))))C=CC=O)OC5O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4COC(O)C4)CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [17-(2-hydroxy-5-oxo-2H-furan-3-yl)-6-methoxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H38O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(CCC3C4=CCC(C5=CC(=O)OC5)C4CCC32)C1 |
| Inchi Key | PKOYNOJAZZXAPP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isonimolide, nimolide, iso |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)OC1O, CC=C(C)C, CC=CC(C)=O, COC, COC(C)=O |
| Compound Name | 7-(Acetyloxy)-21-hydroxy-6-methoxy-4,4,8-trimethyl-3-oxocarda-1,14,20(22)-trienolide |
| Exact Mass | 498.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 498.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H38O7/c1-15(30)35-24-22(34-7)23-26(2,3)20(31)11-13-28(23,5)19-10-12-27(4)17(8-9-18(27)29(19,24)6)16-14-21(32)36-25(16)33/h9,11,13-14,17,19,22-25,33H,8,10,12H2,1-7H3 |
| Smiles | CC(=O)OC1C(C2C(C(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5=CC(=O)OC5O)C)C)(C)C)OC |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776