Caulolactone B
PubChem CID: 71720006
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| Compound Synonyms | Caulolactone B, (4aS,5R,7aR)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta(b)pyran-2-one, (4aS,5R,7aR)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one, CHEMBL2332426, 69010-38-4 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P18031 |
| Iupac Name | (4aS,5R,7aR)-7a-methyl-3-propan-2-ylidene-5-prop-1-en-2-yl-4a,5,6,7-tetrahydro-4H-cyclopenta[b]pyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZZEKLJSJUUZCFB-CORIIIEPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.407 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.389 |
| Compound Name | Caulolactone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8225017999999995 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)11-6-7-15(5)13(11)8-12(10(3)4)14(16)17-15/h11,13H,1,6-8H2,2-5H3/t11-,13-,15+/m0/s1 |
| Smiles | CC(=C1C[C@H]2[C@@H](CC[C@]2(OC1=O)C)C(=C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all