Lantaiursolic acid
PubChem CID: 192487
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| Compound Synonyms | Lantaiursolic acid, 150853-96-6, (1R,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid, 3-Isovaleroyl-19-hydroxyursolic acid, DTXSID70934106, 19-Hydroxy-3-[(3-methylbutanoyl)oxy]urs-12-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 | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | CCCC=O)O[C@H]CC[C@]CC6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@@H]6[C@]C)O)[C@H]C)CC6)))))C=O)O))))))))))C)))))C))))))))C |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4aS,6aR,6aS,6bR,10S,12aR,14bR)-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-(3-methylbutanoyloxy)-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H56O5 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNSKBPUANWSMPF-NVCZMFLESA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8857142857142857 |
| Logs | -5.948 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.443 |
| Synonyms | lantaiursolic acid, lantaiursolic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(=O)OC, CC=C(C)C, CO |
| Compound Name | Lantaiursolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 556.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.857433600000002 |
| Inchi | InChI=1S/C35H56O5/c1-21(2)20-27(36)40-26-14-15-31(6)24(30(26,4)5)13-16-33(8)25(31)11-10-23-28-34(9,39)22(3)12-17-35(28,29(37)38)19-18-32(23,33)7/h10,21-22,24-26,28,39H,11-20H2,1-9H3,(H,37,38)/t22-,24?,25-,26+,28+,31+,32-,33-,34-,35+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)C)C)C)[C@H]2[C@]1(C)O)C)C(=O)O |
| 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 Lantana Aculeata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lantana Indica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Lantana Montevidensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Reference: