Rubschisantherin
PubChem CID: 73353444
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| Compound Synonyms | Rubschisantherin, ((8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) acetate, [(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] acetate, CHEMBL2386335 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCCC4CCCCC4C3CC2C1 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | COccc[C@H]OC=O)C)))[C@@H]C)[C@@H]C)Ccc-c8cc%12OC)))OC))))cOC))ccc6)OCO5 |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | C1CCC2CC3OCOC3CC2C2CCCCC2C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(8R,9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C25H30O8 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GRHNKVUUWRVFMM-OYMPBJRDSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.48 |
| Logs | -5.005 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.453 |
| Synonyms | rubschisantherin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, c1cOCO1, cOC |
| Compound Name | Rubschisantherin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 458.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.44753430909091 |
| Inchi | InChI=1S/C25H30O8/c1-12-8-15-9-18-23(32-11-31-18)24(29-6)19(15)20-16(21(13(12)2)33-14(3)26)10-17(27-4)22(28-5)25(20)30-7/h9-10,12-13,21H,8,11H2,1-7H3/t12-,13-,21+/m0/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@H]1C)OC(=O)C)OC)OC)OC)OC)OCO3 |
| Nring | 4.0 |
| 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 Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Reference:ISBN:9788185042138