Coronopilin
PubChem CID: 257278
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| Compound Synonyms | Coronopilin, 2571-81-5, Coronopolin, CHEBI:3888, (3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione, NSC85242, (-)-coronopilin, 10-alpha-H-Ambros-11(13)-en-12-oic acid, 1,6-beta-dihydroxy-4-oxo-, gamma-lactone, (3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno(8,7-b)furan-2,9-dione, Azuleno(4,5-b)furan-2,9-dione, decahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-, Azuleno[4,5-b]furan-2,9-dione, decahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]-, MLS001164194, CHEMBL248564, SCHEMBL8422737, HMS2875K08, (3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylene-4,5,6,7,8,9b-hexahydro-3aH-azuleno(8,7-b)furan-2,9-dione, (3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione, 10-.alpha.-H-Ambros-11(13)-en-12-oic acid, 1,6-.beta.-dihydroxy-4-oxo-, .gamma.-lactone, NSC-85242, AKOS015969697, NCGC00246200-01, NCI60_041874, SMR000539537, C09381, Q27106230, Azuleno(4,5-b)furan-2,9-dione, decahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, (3aS-(3aalpha,6beta,6aalpha,9abeta,9balpha))-(9CI), Azuleno[4,9-dione, decahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCCC3CCC(C)C32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids, Pseudoguaiane sesquiterpenoids |
| Deep Smiles | O=CO[C@@H][C@H]C5=C))CC[C@@H][C@][C@@]7C)C=O)CC5))))O))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C1CCCC1CCC(O)C12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 483.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a., P51450, Q962Y6, P04637, P83916, P84022, P08659, O75496, P10145, Q9HC16, Q99700, P43220, P01215, Q9NUW8, Q06710, O75874 |
| Iupac Name | (3aS,6S,6aR,9aS,9bR)-6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-azuleno[8,7-b]furan-2,9-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT1283 |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCCC1CCC(=O)C12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GEUJJEYGSRWXPC-JISBIHODSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.122 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.275 |
| Synonyms | coronopilin |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=O, CO |
| Compound Name | Coronopilin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.0016901999999996 |
| Inchi | InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,10,12,18H,2,4-7H2,1,3H3/t8-,10-,12+,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C |
| Nring | 3.0 |
| 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 Abrus Fruticulosus (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Parthenium Hysterophorus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/14559278