Schisandrin C
PubChem CID: 443027
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| Compound Synonyms | schisandrin C, Schizandrin C, Wuweizisu C, 61301-33-5, Schisandrin-C, UNII-C8754W6B3G, C8754W6B3G, (-)-WUWEIZISU C, CHEMBL437412, CHEBI:10044, (S)-(-)-SCHISANDRIN C, Cycloocta(1,2-f:3,4-f')bis(1,3)benzodioxole 5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-, (6R,7S,13aS)-, (6R,7S,13aS)-5,6,7,8-tetrahydro-13,14-dimethoxy-6,7-dimethyl-cycloocta[1,2-f:3,4-f']bis[1,3]benzodioxole, CYCLOOCTA(1,2-F:3,4-F')BIS(1,3)BENZODIOXOLE, 5,6,7,8-TETRAHYDRO-13,14-DIMETHOXY-6,7-DIMETHYL-, (6R,7S,13AS)-, AC1L9DW8, Schisandrin C (Standard), SureCN2406629, SCHEMBL2406629, HY-N0690R, HY-N0690, AKOS015897177, CS-3664, FW65207, Q27108563 |
|---|---|
| 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 | C1CC2CC3CCCCC4CC5CCCC5CC4C3CC2C1 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | COcc-ccC[C@H][C@H]Cc8ccc%12OCO5))))))))C))C)))cccc6OC)))OCO5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | C1CCC2CC3OCOC3CC2C2CC3OCOC3CC2C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 509.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (12S,13R)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H24O6 |
| Scaffold Graph Node Bond Level | c1c2c(cc3c1OCO3)-c1cc3c(cc1CCCC2)OCO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTBWBWWADZJXID-TXEJJXNPSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -6.447 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.283 |
| Synonyms | wuweizisu c |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cOC |
| Compound Name | Schisandrin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| 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 | -5.558596457142858 |
| Inchi | InChI=1S/C22H24O6/c1-11-5-13-7-15-19(27-9-25-15)21(23-3)17(13)18-14(6-12(11)2)8-16-20(22(18)24-4)28-10-26-16/h7-8,11-12H,5-6,9-10H2,1-4H3/t11-,12+ |
| Smiles | C[C@@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]1C)OCO5)OC)OC)OCO3 |
| Nring | 5.0 |
| 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 Helenium Autumnale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Kadsura Interior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Kadsura Peltigera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all