Effusanin E
PubChem CID: 24721137
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| Compound Synonyms | Effusanin E, 76470-15-0, (1S,2S,3R,5S,8S,9S,10S,11R,15S)-3,9,10,15-Tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one, HY-N9983, AKOS040761657, FE65675, CS-0227107, (1S,2S,3R,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.1?,?.0(1),(1)(1).0(2),?]octadecan-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3C45CCCCC4CC(CC5)C3(C2)C1C |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | C=C[C@@H]C[C@H][C@@H][C@]C7=O))C6)[C@]O)OC[C@]6[C@@H]O)CCC[C@H]6[C@@H]%10O)))C)C)))))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CCC3C45CCCCC4CC(OC5)C3(C2)C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,3R,5S,8S,9S,10S,11R,15S)-3,9,10,15-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2 |
| Inchi Key | HLVWYILWVYNUAJ-LBQBBFOZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | effusanin e |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=O, CO, CO[C@](C)(C)O |
| Compound Name | Effusanin E |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H28O6/c1-9-10-6-11(21)13-18-8-26-20(25,19(13,7-10)15(9)23)16(24)14(18)17(2,3)5-4-12(18)22/h10-14,16,21-22,24-25H,1,4-8H2,2-3H3/t10-,11-,12+,13+,14-,16+,18+,19+,20-/m1/s1 |
| Smiles | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)C5=O)O)(OC3)O)O)O)C |
| 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 Isodon Ternifolius (Plant) Rel Props:Reference:ISBN:9788185042114