(4aR,4bR,8S,8aR,10aR)-1,1,4a,6',7',8a-hexamethyl-7-methylidenespiro[3,4,4b,5,6,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-2,4'-dione
PubChem CID: 102059585
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC(C)C32CC3CCCC(C)C3C2)C1 |
| Np Classifier Class | Breviane diterpenoids, Spriromeroterpenoids, Triketide meroterpenoids |
| Deep Smiles | C=CCC[C@H][C@@][C@@]6OccC5)c=O)occ6C))C))))))))C)CC[C@@H][C@]6C)CCC=O)C6C)C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C3CCC(O)CC3CCC2C12CC1C(O)OCCC1O2 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 981.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aR,4bR,8S,8aR,10aR)-1,1,4a,6',7',8a-hexamethyl-7-methylidenespiro[3,4,4b,5,6,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-2,4'-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H36O4 |
| Scaffold Graph Node Bond Level | C=C1CCC2C3CCC(=O)CC3CCC2C12Cc1c(ccoc1=O)O2 |
| Inchi Key | ABBZZTOIFXCLFD-YJHFSHLRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | lygodinolide |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(C)=O, c=O, cOC, coc |
| Compound Name | (4aR,4bR,8S,8aR,10aR)-1,1,4a,6',7',8a-hexamethyl-7-methylidenespiro[3,4,4b,5,6,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-2,4'-dione |
| Exact Mass | 424.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 424.6 |
| 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/C27H36O4/c1-15-8-9-20-25(6)12-11-21(28)24(4,5)19(25)10-13-26(20,7)27(15)14-18-22(31-27)16(2)17(3)30-23(18)29/h19-20H,1,8-14H2,2-7H3/t19-,20+,25-,26+,27-/m0/s1 |
| Smiles | CC1=C(OC(=O)C2=C1O[C@@]3(C2)C(=C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids, Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lygodium Flexuosum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9780387706375