Isocyasterone
PubChem CID: 56841054
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| Compound Synonyms | Isocyasterone, 54082-42-7, (3R,4S,5R)-4-[(2R,3S)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one, (3R,4S,5R)-4-((2R,3S)-2,3-dihydroxy-3-((2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)butyl)-3,5-dimethyloxolan-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CCCC2CCC3C2CCC2C4CCCCC4C(C)CC32)C1 |
| Np Classifier Class | Ecdysteroids |
| Deep Smiles | O[C@H]C[C@@]C)[C@@H]C[C@H]6O)))C=O)C=C[C@@H]6CC[C@][C@@]6O)CC[C@@H]5[C@@][C@@H]C[C@@H][C@@H]C)OC=O)[C@@H]5C)))))))O))O)C))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC(CCCC2CCC3C2CCC2C4CCCCC4C(O)CC32)CO1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (3R,4S,5R)-4-[(2R,3S)-2,3-dihydroxy-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H44O8 |
| Scaffold Graph Node Bond Level | O=C1CC(CCCC2CCC3C4=CC(=O)C5CCCCC5C4CCC23)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NEFYSBQJYCICOG-KBTANIATSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8620689655172413 |
| Logs | -2.42 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.079 |
| Synonyms | isocyasterone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC(C)=O, CO, COC(C)=O |
| Compound Name | Isocyasterone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 520.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.4530106000000016 |
| Inchi | InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3/t14-,15-,16+,17+,19+,21-,22+,23+,24-,26-,27-,28+,29-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@H](OC1=O)C)C[C@H]([C@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)O |
| Nring | 6.0 |
| 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 Ajuga Taiwanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cyathula Capitata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all