Cleomeolide
PubChem CID: 433424
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| Compound Synonyms | CLEOMEOLIDE, 72188-81-9, DTXSID50330900, 15-Oxatricyclo[9.3.2.1(4,8)]heptadec-11-en-16-one, 2-hydroxy-1,7,8-trimethyl-17-methylene-, [1R-(1R*,2S*,4R*,7S*,8R*)]-, 15-Oxatricyclo(9.3.2.1(4,8))heptadec-11-en-16-one, 2-hydroxy-1,7,8-trimethyl-17-methylene-, (1R-(1R*,2S*,4R*,7S*,8R*))-, NSC329506, DTXCID20281995, NSC-329506 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC1CCC1CCCC(CC2)C1C |
| Np Classifier Class | Verticillane diterpenoids |
| Deep Smiles | O=COCC)CCC=C7CCCC)CC)CCCCC%14O)))C6=C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1C2CCCC1CCC1CCCC(CC2)OC1O |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-1,7,8-trimethyl-17-methylidene-15-oxatricyclo[9.3.2.14,8]heptadec-11-en-16-one |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O3 |
| Scaffold Graph Node Bond Level | C=C1C2CCCC1CCC1CCC=C(CC2)C(=O)O1 |
| Inchi Key | SHAHCGJNHYXFLV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cleomeolide |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C(=O)OC, CO |
| Compound Name | Cleomeolide |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| 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 |
| Inchi | InChI=1S/C20H30O3/c1-13-7-8-16-12-17(21)20(4)10-5-6-15(18(22)23-20)9-11-19(13,3)14(16)2/h6,13,16-17,21H,2,5,7-12H2,1,3-4H3 |
| Smiles | CC1CCC2CC(C3(CCC=C(CCC1(C2=C)C)C(=O)O3)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cleome Viscosa (Plant) Rel Props:Reference:ISBN:9780387706375