Schisantherin A
PubChem CID: 151529
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| Compound Synonyms | Schisantherin A, 58546-56-8, Gomisin C, Schizantherin A, Gomisin, CHEMBL404875, UNII-873480KS4A, 873480KS4A, CHEBI:9048, (5S,6S,7S)-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl benzoate, (5S-(5alpha,6beta,7beta))-5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol 5-benzoate, Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, (5S-(5alpha,6beta,7beta))-, [(8S,9S,10S)-9-hydroxy-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] benzoate, BENZO(3,4)CYCLOOCTA(1,2-F)(1,3)BENZODIOXOLE-5,6-DIOL, 5,6,7,8-TETRAHYDRO-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYL-, 5-BENZOATE, (5S,6S,7S,13AS)-, AC1L46IR, Schizandrol-A, Gomisin-C, Gomisin-C, Schizantherin-A, Wuweizi ester-A, MFCD09026937, Schisantherin A (Standard), SCHEMBL25258875, HY-N0694R, DTXSID70207261, MolPort-005-932-873, BCP15178, HY-N0694, BDBM50418091, AKOS015897145, CS-3660, FG09971, AC-11195, AC-34833, G0538, Q27108251, SCHISANTHERIN A (GOMISIN C) (CONSTITUENT OF NORTHERN SCHISANDRA), SCHISANTHERIN A (GOMISIN C) (CONSTITUENT OF NORTHERN SCHISANDRA) [DSC], Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, (5S,6S,7S,13aS)-, Benzo[3,4]cycloocta[1,2-f][1,3]benzodioxole-5,6-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 5-benzoate, stereoisomer, Gomisin C, Schisantherin A, Schizantherin A, Wuweizi ester A |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCC2CC3CCCC3CC2C2CCCCC12)C1CCCCC1 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | COcccc-cccccc6OC)))OCO5))))))C[C@@H][C@][C@H]8OC=O)cccccc6)))))))))C)O))C)))))cc6OC)))OC |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Tannins |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Scaffold Graph Node Level | OC(OC1CCCC2CC3OCOC3CC2C2CCCCC12)C1CCCCC1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P08684, n.a. |
| Iupac Name | [(8S,9S,10S)-9-hydroxy-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] benzoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT109 |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H32O9 |
| Scaffold Graph Node Bond Level | O=C(OC1CCCc2cc3c(cc2-c2ccccc21)OCO3)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFCGDBKFOKKVAC-DSASHONVSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.3666666666666666 |
| Logs | -5.146 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.514 |
| Synonyms | gomisin c |
| Esol Class | Poorly soluble |
| Functional Groups | CO, c1cOCO1, cC(=O)OC, cOC |
| Compound Name | Schisantherin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 536.6 |
| 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 | -6.208915861538463 |
| Inchi | InChI=1S/C30H32O9/c1-16-12-18-13-21-25(38-15-37-21)26(35-5)22(18)23-19(14-20(33-3)24(34-4)27(23)36-6)28(30(16,2)32)39-29(31)17-10-8-7-9-11-17/h7-11,13-14,16,28,32H,12,15H2,1-6H3/t16-,28-,30-/m0/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OC)OC)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 Kadsura Interior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all