Benulin
PubChem CID: 173668
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| Compound Synonyms | Benulin, 59157-84-5, (1S,2S,5R,6R,7R,10S,13R,14R,17R,19S)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylic acid, 3alpha-Hydroxy-3,25-epoxylup-20(29)-en-28-oic acid, (1S,2S,5R,6R,7R,10S,13R,14R,17R,19S)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo(17.2.2.01,17.02,14.05,13.06,10)tricosane-10-carboxylic acid, DTXSID50974585, 3-Hydroxy-3,25-epoxylup-20(29)-en-28-oic acid, 3 alpha-hydroxy-3,25-epoxylup-20(29)-en-28-oic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3C(CCC4C3CCC3CC5CCC34CC5)C2C1 |
| 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@]6CC[C@]OC6))C6C)C))O))))))))))))))C=O)O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3C(CCC4C3CCC3CC5CCC34CO5)C2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,5R,6R,7R,10S,13R,14R,17R,19S)-19-hydroxy-13,14,18,18-tetramethyl-7-prop-1-en-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosane-10-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O4 |
| Scaffold Graph Node Bond Level | C1CC2CCC3C(CCC4C3CCC3CC5CCC34CO5)C2C1 |
| Inchi Key | KYHMRXXFJAZYRF-MSBRYPFUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | benulin, lantabetulic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CO[C@](C)(C)O |
| Compound Name | Benulin |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O4/c1-18(2)19-9-12-28(24(31)32)14-13-26(5)20(23(19)28)7-8-22-27(26,6)11-10-21-25(3,4)30(33)16-15-29(21,22)17-34-30/h19-23,33H,1,7-17H2,2-6H3,(H,31,32)/t19-,20+,21-,22-,23+,26+,27+,28-,29+,30-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)O)C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
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