Ursolic acid lactone
PubChem CID: 21669105
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| Compound Synonyms | ursolic acid lactone, CHEMBL485989, SCHEMBL1249916, DTXSID001216880, 29428-70-4, Ursan-28-oic acid, 3,13-dihydroxy-, I(3)-lactone, (3I(2))- |
|---|---|
| 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 | CC1CC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 |
| Np Classifier Class | Oleanane triterpenoids, Ursane and Taraxastane triterpenoids |
| Deep Smiles | C[C@@H]CC[C@@][C@@H][C@H]6C))[C@]CC[C@H][C@@][C@@]6CC%10))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))OC5=O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4S,5R,8R,10S,13R,14R,17S,18R,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O3 |
| Scaffold Graph Node Bond Level | O=C1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGZVNQDYYGVIBP-RUOWOPRNSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9666666666666668 |
| Logs | -5.661 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.163 |
| Synonyms | ursolic acid lactone |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | Ursolic acid lactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.36 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.36 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 456.7 |
| 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 |
| Esol | -7.365108200000002 |
| Inchi | InChI=1S/C30H48O3/c1-18-8-14-29-17-16-28(7)27(6)13-9-20-25(3,4)22(31)11-12-26(20,5)21(27)10-15-30(28,33-24(29)32)23(29)19(18)2/h18-23,31H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23-,26+,27-,28+,29+,30+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5CC[C@@]4([C@@H]2[C@H]1C)OC3=O)(CC[C@@H](C6(C)C)O)C)C)C |
| 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 Centella Asiatica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15635187 - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Robusta (Plant) Rel Props:Reference:ISBN:9788172362300 - 4. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461