Abrusogenin
PubChem CID: 6451058
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| Compound Synonyms | Abrusogenin, (+)-Abrusogenin, 124962-07-8, (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid, 9,19-Cyclolanost-24-ene-26,28-dioicacid, 3,22-dihydroxy-, d-lactone, (3b,4a,22S)-, (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)pentacyclo(9.7.0.01,3.03,8.012,16)octadecane-7-carboxylic acid, DTXSID00924974, IPIKCTWGPWLVBN-PTOBDFHPSA-N, AKOS040750027, 3-Hydroxy-26-oxo-22,26-epoxy-9,19-cyclolanost-24-en-28-oic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC24CC25CCCCC5CCC34)C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=CC[C@H]OC6=O)))[C@H][C@H]CC[C@@][C@]5C)CC[C@][C@H]6CC[C@@H][C@]6C7)CC[C@@H][C@@]6C)C=O)O)))O)))))))))))))C)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC24CC25CCCCC5CCC34)O1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O5 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC24CC25CCCCC5CCC34)O1 |
| Inchi Key | IPIKCTWGPWLVBN-PTOBDFHPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | abrusogenin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC1=CCCOC1=O, CO |
| Compound Name | Abrusogenin |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H44O5/c1-17-6-7-20(35-24(17)32)18(2)19-10-12-27(4)21-8-9-22-28(5,25(33)34)23(31)11-13-29(22)16-30(21,29)15-14-26(19,27)3/h6,18-23,31H,7-16H2,1-5H3,(H,33,34)/t18-,19+,20-,21-,22-,23-,26+,27-,28-,29+,30-/m0/s1 |
| Smiles | CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O)C)C |
| 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 Abrus Precatorius (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279