Anodendroside A
PubChem CID: 544139
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| Compound Synonyms | Anodendroside A, FZTFTQQEDWRXFP-UHFFFAOYSA-N, 3a,10-Dihydroxy-9a,11a-dimethyl-11-oxo-1-(5-oxo-2,5-dihydro-3-furanyl)-3,3a,4a,5,5a,6,7,8,9,9a,9b,10,11,11a-tetradecahydrocyclopenta[7,8]phenanthro[8a,9-b]oxiren-7-yl 6-deoxy-3,4-O-methylenehexopyrano #, Carda-16,20(22)-dienolide, 3-[(6-deoxy-3,4-O-methylenehexopyranos-2-ulos-1-yl)oxy]-7,8-epoxy-11,14-dihydroxy-12-oxo-, (3.beta.,5.beta.,7.beta.,11.alpha.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CCC3C2C(C)CC2C4CCC(CC5CCC6CCCC6C5C)CC4CC4CC423)C1 |
| Deep Smiles | O=COCC=C5)C=CCCC5C)C=O)CO)CC6OC3CCC7C)CCCC6)OCOCC)CCC6=O))OCO5))))))))))))))))))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3C2C(O)CC2C4CCC(OC5OCC6OCOC6C5O)CC4CC4OC423)CO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12,18-dihydroxy-10,14-dimethyl-7-[(4-methyl-7-oxo-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-15-(5-oxo-2H-furan-3-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-15-en-13-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H36O11 |
| Scaffold Graph Node Bond Level | O=C1C=C(C2=CCC3C2C(=O)CC2C4CCC(OC5OCC6OCOC6C5=O)CC4CC4OC432)CO1 |
| Inchi Key | FZTFTQQEDWRXFP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | anodendroside a |
| Esol Class | Soluble |
| Functional Groups | C1COCO1, CC(C)=O, CC1OC1(C)C, CC=C(C)C1=CC(=O)OC1, CO, COC(OC)C(C)=O |
| Compound Name | Anodendroside A |
| Exact Mass | 572.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 572.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H36O11/c1-13-22-23(38-12-37-22)20(32)26(39-13)40-16-4-6-27(2)15(9-16)10-18-30(41-18)24(27)21(33)25(34)28(3)17(5-7-29(28,30)35)14-8-19(31)36-11-14/h5,8,13,15-16,18,21-24,26,33,35H,4,6-7,9-12H2,1-3H3 |
| Smiles | CC1C2C(C(=O)C(O1)OC3CCC4(C(C3)CC5C6(C4C(C(=O)C7(C6(CC=C7C8=CC(=O)OC8)O)C)O)O5)C)OCO2 |
| 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 Anodendron Paniculatum (Plant) Rel Props:Reference:ISBN:9788185042145