Olean-12-en-28-oic acid, 3,21-dihydroxy-, gamma-lactone, (3beta,21beta)-
PubChem CID: 21594250
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-Hydroxycoriaceolide, Olean-12-en-28-oic acid, 3,21-dihydroxy-, gamma-lactone, (3beta,21beta)-, 6987-78-6, DTXSID50220155 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@][C@H]6CCC)C)[C@H]C6)OC7=O)))))))))))))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CCC3C4CCC5C6CCCCC6CCC5C4CCC13C2 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 931.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4S,5R,8R,10S,13R,14R,18S,21S)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-23-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O3 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC3C4=CCC5C6CCCCC6CCC5C4CCC13C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWZMNBAVCHYMBK-FMMUPTMQSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9 |
| Logs | -5.95 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.057 |
| Synonyms | machaerinic acid lactone |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)=O |
| Compound Name | Olean-12-en-28-oic acid, 3,21-dihydroxy-, gamma-lactone, (3beta,21beta)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| 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 |
| Esol | -7.025009000000002 |
| Inchi | InChI=1S/C30H46O3/c1-25(2)16-19-18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,7)28(18,6)14-15-30(19)17-23(25)33-24(30)32/h8,19-23,31H,9-17H2,1-7H3/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@]56[C@H]4CC([C@H](C5)OC6=O)(C)C)C)C)(C)C)O |
| Nring | 6.0 |
| 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 Acacia Sinuata (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Acacia Torta (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Luffa Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Luffa Cylindrica (Plant) Rel Props:Reference:ISBN:9788185042145