Lalibinone C
PubChem CID: 135511990
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| Compound Synonyms | lalibinone C, (3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo(5.3.1.01,5)undec-9-ene-8,11-dione, (3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione, CHEMBL482231 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 771.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,5S,7R)-10-hydroxy-4,4,7-trimethyl-9-(2-methylbutanoyl)-3-prop-1-en-2-yltricyclo[5.3.1.01,5]undec-9-ene-8,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C22H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZUMPSGMPXZTHQ-KMGGUHKOSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.182 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.158 |
| Compound Name | Lalibinone C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 358.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.866663600000001 |
| Inchi | InChI=1S/C22H30O4/c1-8-12(4)16(23)15-17(24)21(7)10-14-20(5,6)13(11(2)3)9-22(14,18(15)25)19(21)26/h12-14,25H,2,8-10H2,1,3-7H3/t12?,13-,14-,21-,22?/m0/s1 |
| Smiles | CCC(C)C(=O)C1=C(C23C[C@H](C([C@@H]2C[C@@](C1=O)(C3=O)C)(C)C)C(=C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Papuanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all