Cabralealactone
PubChem CID: 44421647
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| Compound Synonyms | Cabralealactone, 19865-87-3, CHEBI:70268, (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one, 18-Norcholan-24-oic acid, 20-hydroxy-4,4,8,14-tetramethyl-3-oxo-, gamma-lactone, (5alpha)-, cabralelactone, CHEMBL225315, DTXSID801316890, AKOS032962392, FS-9520, CS-0023628, Q27138607, (20S)-23,24-epoxy-25,26,27-trinordammarane-3,24-dione, (5alpha)-4,4,8,14-tetramethyl-20,24-epoxy-18-norcholane-3,24-dione, 18-Nor-5-cholan-24-oic acid, 20-hydroxy-4,4,8,14-tetramethyl-3-oxo-, -lactone, (20S)-, 18-Nor-5-cholanic acid, 20-hydroxy-4,4,8,14-tetramethyl-3-oxo-, -lactone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C(C4CCC(C)C4)CCC23)C1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | O=CCC[C@@]O5)C)[C@H]CC[C@@][C@@H]5CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C(C4CCC(O)O4)CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 785.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5S)-5-methyl-5-[(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H42O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C(C4CCC(=O)O4)CCC23)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOLGXQBEFHYZHI-QPBHWVAKSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.925925925925926 |
| Logs | -5.25 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.924 |
| Synonyms | cabralealactone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=O |
| Compound Name | Cabralealactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 414.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.471206000000001 |
| Inchi | InChI=1S/C27H42O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-20H,7-16H2,1-6H3/t17-,18+,19+,20-,24+,25-,26-,27+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CCC(=O)O5)C |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Betula Platyphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cleome Brachycarpa (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362133; ISBN:9788185042114 - 4. Outgoing r'ship
FOUND_INto/from Tylophora Crebriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all