(9S,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene
PubChem CID: 9802006
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| Compound Synonyms | Deoxyschisandrin, (9S,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene, CHEMBL490126, trans-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene, 156769-18-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C2CCCCC2C1 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | COcc-ccC[C@@H][C@H]Cc8ccc%12OC)))OC))))))C))C)))cccc6OC)))OC)))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | C1CCC2CCCCC2C2CCCCC2C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9S,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEJFTTRHGBKKEI-KBPBESRZSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Logs | -4.85 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.793 |
| Synonyms | deoxyschisandrin |
| Esol Class | Moderately soluble |
| Functional Groups | cOC |
| Compound Name | (9S,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.636186800000001 |
| Inchi | InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14-/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)OC)OC)OC)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all