(1'S,3S,3'R)-1'-ethenyl-3'-(4-hydroxy-6-methyl-3-oxohept-5-en-2-yl)-7-methoxy-1'-methylspiro[chromene-3,2'-cyclopentane]-2,4-dione
PubChem CID: 163006753
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C(C)C12CCCC2 |
| Deep Smiles | COcccccc6)OC=O)[C@@]C6=O))[C@H]CC[C@@]5C)C=C)))))CC=O)CC=CC)C)))O)))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CCCCC2C(O)C12CCCC2 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1'S,3S,3'R)-1'-ethenyl-3'-(4-hydroxy-6-methyl-3-oxohept-5-en-2-yl)-7-methoxy-1'-methylspiro[chromene-3,2'-cyclopentane]-2,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O6 |
| Scaffold Graph Node Bond Level | O=C1Oc2ccccc2C(=O)C12CCCC2 |
| Inchi Key | NOGAHNFBOPPWOG-QSTBUICXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | doremone a |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC(C)=O, CC=C(C)C, CO, cC(C)=O, cOC, cOC(C)=O |
| Compound Name | (1'S,3S,3'R)-1'-ethenyl-3'-(4-hydroxy-6-methyl-3-oxohept-5-en-2-yl)-7-methoxy-1'-methylspiro[chromene-3,2'-cyclopentane]-2,4-dione |
| Exact Mass | 426.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 426.5 |
| 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/C25H30O6/c1-7-24(5)11-10-18(15(4)21(27)19(26)12-14(2)3)25(24)22(28)17-9-8-16(30-6)13-20(17)31-23(25)29/h7-9,12-13,15,18-19,26H,1,10-11H2,2-6H3/t15?,18-,19?,24-,25+/m1/s1 |
| Smiles | CC([C@H]1CC[C@@]([C@]12C(=O)C3=C(C=C(C=C3)OC)OC2=O)(C)C=C)C(=O)C(C=C(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Dorema Ammoniacum (Plant) Rel Props:Reference:ISBN:9788185042145