Gomisin M1, (+/-)-
PubChem CID: 128150
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Schisanhenol B, (+/-)-Gomisin M1, 102681-52-7, Gomisin M, Schisanhenol-B, Gomisin M1, (+/-)-, UNII-C0678JED3A, C0678JED3A, CHEMBL463499, (9R,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol, 82467-50-3, Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, (6R,7S,13aR)-rel-, Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2, 3,13-trimethoxy-6,7-dimethyl-, (6R,7S,13aR)-5,6,7,8-Tetrahydro-2,3,13-trimethoxy-6,7-dimethylbenzo[3,4]cycloocta[1,2-f][1,3]benzodioxol-1-ol, 1350802-13-9, (+)-Schisanhenol B, DTXSID70145452, BDBM50582612, AKOS040760817, D85023, Q27275004, Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-1-ol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, stereoisomer, Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-1-ol, 5,6,7,8-tetrahydro-2,3,13-trimethoxy-6,7-dimethyl-, (6R,7S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCCC4CCCCC4C3CC2C1 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | COcccC[C@@H]C)[C@@H]C)Ccc-c8cc%12OC)))O)))cOC))ccc6)OCO5 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | C1CCC2CC3OCOC3CC2C2CCCCC2C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (9R,10S)-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OGJPBGDUYKEQLA-NEPJUHHUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.495 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.88 |
| Synonyms | schisanhenol b |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cO, cOC |
| Compound Name | Gomisin M1, (+/-)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| 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 | -5.379095657142857 |
| Inchi | InChI=1S/C22H26O6/c1-11-6-13-8-15(24-3)20(25-4)19(23)17(13)18-14(7-12(11)2)9-16-21(22(18)26-5)28-10-27-16/h8-9,11-12,23H,6-7,10H2,1-5H3/t11-,12+/m1/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)O)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 Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all