CID 34174831
PubChem CID: 34174831
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| Compound Synonyms | Effusanin B, 76470-16-1, [(1S,2S,5R,8S,9S,10S,11R,15S)-9,10-Dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate, HY-N9930, AKOS040761656, CS-0214010 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3C45CCCCC4CC(CC5)C3(C2)C1C |
| Np Classifier Class | Kaurane and Phyllocladane diterpenoids |
| Deep Smiles | CC=O)O[C@H]CCC[C@@H][C@@]6CO[C@][C@H]6O))[C@][C@H]6CC[C@H]C6)C=C)C7=O))))))))O))))))C)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C2CCC3C45CCCCC4CC(OC5)C3(C2)C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5R,8S,9S,10S,11R,15S)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H30O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)C23CC1CCC2C12CCCCC1CC3OC2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TZECSBJPAFKEQJ-FHEFCECDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.08 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.928 |
| Synonyms | effusanin b |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=O, CC(=O)OC, CO, CO[C@](C)(C)O |
| Compound Name | CID 34174831 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.269251200000001 |
| Inchi | InChI=1S/C22H30O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)17(11)24)18(25)16(20)19(3,4)8-7-15(20)28-12(2)23/h13-16,18,25-26H,1,5-10H2,2-4H3/t13-,14+,15+,16-,18+,20-,21+,22-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@@H]2[C@@]13CO[C@]([C@H]2O)([C@]45[C@H]3CC[C@H](C4)C(=C)C5=O)O)(C)C |
| Nring | 6.0 |
| 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 Euchresta Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Isodon Ternifolius (Plant) Rel Props:Reference:ISBN:9788185042114