(4,5,14,15,16-Pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) acetate
PubChem CID: 5321169
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C2CCCCC2C1 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | COccOC))ccc-ccCCCC8)C))C)))cccc6OC)))OC)))OC))))))c6OC=O)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | C1CCC2CCCCC2C2CCCCC2C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 613.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,5,14,15,16-pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H32O7 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCCc1ccccc1-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OVPHXTVCLYBRDV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.48 |
| Logs | -6.298 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.349 |
| Synonyms | schisanhenol acetate |
| Esol Class | Moderately soluble |
| Functional Groups | cOC, cOC(C)=O |
| Compound Name | (4,5,14,15,16-Pentamethoxy-9,10-dimethyl-3-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 444.5 |
| 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 | -5.586748800000001 |
| Inchi | InChI=1S/C25H32O7/c1-13-9-16-11-18(27-4)22(29-6)24(31-8)20(16)21-17(10-14(13)2)12-19(28-5)23(30-7)25(21)32-15(3)26/h11-14H,9-10H2,1-8H3 |
| Smiles | CC1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3CC1C)OC)OC)OC(=O)C)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 - 2. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients