Schisandrin
PubChem CID: 3001664
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| Compound Synonyms | Schisandrin, Schizandrin, 7432-28-2, Schizandrol, Schisandrine, Schisandrol A, (+)-Schizandrin, SCHIZANDRINE, Schizandrol A, Wuweizichun A, Wuweizi alcohol A, 7ALPHA-HYDROXYSCHIZANDRONOL, G01BQC0879, SCHISANDRIN (USP-RS), SCHISANDRIN [USP-RS], (6S,7S,12aR)-1,2,3,10,11,12-Hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol, (6S,7S)-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-6-ol, DIBENZO(A,C)CYCLOOCTEN-6-OL, 5,6,7,8-TETRAHYDRO-1,2,3,10,11,12-HEXAMETHOXY-6,7-DIMETHYL-, (6S,7S,12AR)-, hexamethoxy(dimethyl)[?]ol, Gomisins, Wuweizins, Omija, Magnolia Vine, Wu-wei-zi, Gomisins (Japanese), Wuweizins (Chinese), Schisandrin (Standard), Schisandrins (Russian), Schisandra chinensis fruit, (9S,10S)-Schizandrin, MLS000728484, SCHEMBL568558, UNII-G01BQC0879, CHEMBL253688, HY-N0691R, Schizandrin, >=98% (HPLC), HMS2227F11, HMS3885M06, HY-N0691, BDBM50485610, s3823, AKOS032962032, CCG-269043, CS-3663, NCGC00247516-01, Dibenzo(a,c)cycloocten-6-ol, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, stereoisomer, SMR000445691, NS00097345, Q27151398, Schizandrin, EuropePharmacopoeia (EP) Reference Standard, Schisandrin, United States Pharmacopeia (USP) Reference Standard, SCHISANDRIN (SCHISANDROL A) (CONSTITUENT OF NORTHERN SCHISANDRA), SCHISANDRIN (SCHISANDROL A) (CONSTITUENT OF NORTHERN SCHISANDRA) [DSC], (9S,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.0(2),?]hexadeca-1(12),2(7),3,5,13,15-hexaen-9-ol, (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-hexaen-9-ol, Dibenzo(a,c)cycloocten-6-ol, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2 3,10,11,12-hexamethoxy-, stereoisomer, Dibenzo[a,c]cycloocten-6-ol, 5,6,7,8-tetrahydro-1,2,3,10,11,12-hexamethoxy-6,7-dimethyl-, (6S,7S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C2CCCCC2C1 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | COccOC))ccc-cccccc6OC)))OC)))OC))))C[C@@H][C@@]C8)C)O))C)))))c6OC |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | C1CCC2CCCCC2C2CCCCC2C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q194T2, O95149, P33527, n.a., P08684, P20815 |
| 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-hexaen-9-ol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H32O7 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCCc1ccccc1-2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEFOAORQXAOVJQ-RZFZLAGVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5 |
| Logs | -3.439 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.131 |
| Synonyms | schisandrin, schizandrin, wuweizichun a |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cOC |
| Compound Name | Schisandrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| 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 | -4.950932212903227 |
| Inchi | InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)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 Croton Megistocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Geranium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Reference:ISBN:9788172362461 - 5. Outgoing r'ship
FOUND_INto/from Lagerstroemia Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Persea Kusanoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Senecio Isatideus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Trigonella Foenum-Graecum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all