Lupeol benzoate
PubChem CID: 219629
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| Compound Synonyms | LUPEOL BENZOATE, 1617-69-2, Lupeol benzoate [MI], NSC-1151, NSC-43869, 3-O-Benzoyl-beta-lupeol, UNII-RL9B2A4AF1, RL9B2A4AF1, Lup-20(29)-en-3-ol, benzoate, (3beta)-, Lup-20(29)-en-3-ol, 3-benzoate, (3beta)-, Lupeol, benzoate, Lup-20(29)-en-3beta-ol, benzoate, Lup-20(30)-en-3beta-ol, benzoate, Lup-20(29)-en-3.beta.-ol, benzoate, [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate, Lup-20(29)-en-3-ol, benzoate, (3.beta.)-, 3-O-BENZOYL-.BETA.-LUPEOL, NSC43869, LUP-20(30)-EN-3.BETA.-OL, BENZOATE, LUP-20(29)-EN-3-OL, 3-BENZOATE, (3.BETA.)-, ((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysen-9-yl) benzoate, CHEMBL300648, SCHEMBL4853929, DTXSID30936585, NSC1151, Lup-20(29)-en-3-yl benzoate, AKOS040752750, NCI60_004018, Q27288175 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1)C1CCCCC1 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | CC=C)[C@@H]CC[C@][C@H]5[C@H]CC[C@H][C@@][C@]6C)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))OC=O)cccccc6)))))))))))))))))))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1)C1CCCCC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 989.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] benzoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 12.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H54O2 |
| Scaffold Graph Node Bond Level | O=C(OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1)c1ccccc1 |
| Inchi Key | GGGPJWXHMZSCEW-WEZIXBNWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | lupeol benzoate |
| Esol Class | Insoluble |
| Functional Groups | C=C(C)C, cC(=O)OC |
| Compound Name | Lupeol benzoate |
| Exact Mass | 530.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 530.8 |
| 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 |
| Inchi | InChI=1S/C37H54O2/c1-24(2)26-16-19-34(5)22-23-36(7)27(31(26)34)14-15-29-35(6)20-18-30(39-32(38)25-12-10-9-11-13-25)33(3,4)28(35)17-21-37(29,36)8/h9-13,26-31H,1,14-23H2,2-8H3/t26-,27+,28-,29+,30-,31+,34+,35-,36+,37+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C6=CC=CC=C6)C)C |
| 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 Swietenia Mahagoni (Plant) Rel Props:Reference:ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Wrightia Tinctoria (Plant) Rel Props:Reference:ISBN:9788185042053