Curcumanolides B
PubChem CID: 14191394
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| Compound Synonyms | Curcumanolides B, (5R,6S,9R)-6-methyl-3-propan-2-ylidene-9-prop-1-en-2-yl-1-oxaspiro(4.4)nonan-2-one, (5R,6S,9R)-6-methyl-3-propan-2-ylidene-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one, CHEMBL2332434 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2(CCCC2)CC1C |
| Deep Smiles | CC=CC[C@@]OC5=O)))[C@@H]C)CC[C@@H]5C=C)C)))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2(CCCC2)OC1O |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P18031 |
| Iupac Name | (5R,6S,9R)-6-methyl-3-propan-2-ylidene-9-prop-1-en-2-yl-1-oxaspiro[4.4]nonan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CC2(CCCC2)OC1=O |
| Prediction Swissadme | 1.0 |
| Inchi Key | KHOTZHZBHNDKOB-NJZAAPMLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.263 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.545 |
| Synonyms | curcumanolide b, curcumanolide-b, curcumariolide b |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=C1CCOC1=O |
| Compound Name | Curcumanolides 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9296017999999995 |
| Inchi | InChI=1S/C15H22O2/c1-9(2)12-8-15(17-14(12)16)11(5)6-7-13(15)10(3)4/h11,13H,3,6-8H2,1-2,4-5H3/t11-,13+,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@]12CC(=C(C)C)C(=O)O2)C(=C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712039 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279