Besigomsin
PubChem CID: 3001662
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| Compound Synonyms | Gomisin A, Besigomsin, Schisandrol B, Schizandrol B, Wuweizichun B, 58546-54-6, Wuweizi alcohol B, TJN-101, Schisantherinol B, Besigomsin [INN], besigomsina, besigomsine, TJN 101, UNII-L5U70J87J8, CCRIS 6993, L5U70J87J8, (+)-Gomisin A, (+)-(6S,7S, biar-R)-5,6,7,8-Tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-6-ol, (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-9-ol, Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-6-ol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, stereoisomer, Schisandrol-B, Gomisin-A, BENZO(3,4)CYCLOOCTA(1,2-F)(1,3)BENZODIOXOL-6-OL, 5,6,7,8-TETRAHYDRO-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYL-, (6S,7S,13AR)-, Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-6-ol, 5,6,7,8-tetrahydro-6,7-dimethyl-1,2,3,13-tetramethoxy-, stereoisomer, besigomsinum, Gomisin A?, BESIGOMSIN [JAN], Schisandrol B (Standard), MLS000728488, SCHEMBL712401, CHEMBL403578, HY-N0692R, ZWRRJEICIPUPHZ-MYODQAERSA-N, Gomisin A, >=98% (HPLC), HMS2235K12, HY-N0692, s9126, AKOS032962033, Irsogladine maleate, >=98% (HPLC), CCG-268840, CS-3662, NCGC00347676-02, NCGC00347676-03, DA-53672, SMR000445695, G0537, BRD-K18878288-001-06-4, BRD-K18878288-001-07-2, Q15411013, SCHISANDROL B (GOMISIN A) (CONSTITUENT OF NORTHERN SCHISANDRA), SCHISANDROL B (GOMISIN A) (CONSTITUENT OF NORTHERN SCHISANDRA) [DSC], (6S,7S,13aR)-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-6-ol |
|---|---|
| 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 | C1CC2CC3CCCCC4CCCCC4C3CC2C1 |
| Np Classifier Class | Dibenzocyclooctadienes lignans |
| Deep Smiles | COcccC[C@]C)O)[C@@H]C)Ccc-c8cc%12OC)))OC))))cOC))ccc6)OCO5 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | C1CCC2CC3OCOC3CC2C2CCCCC2C1 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P46063, P83916, O75496, P08684, P20815, n.a., P0DTD1 |
| Iupac Name | (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-9-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT47 |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H28O7 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCCc1cc3c(cc1-2)OCO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZWRRJEICIPUPHZ-MYODQAERSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.987 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.272 |
| Synonyms | gomisin a, wuweizichun b |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c1cOCO1, cOC |
| Compound Name | Besigomsin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 416.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 416.5 |
| 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 | -4.911114000000001 |
| Inchi | InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@]1(C)O)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 Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Kadsura Heteroclita (Plant) Rel Props:Reference:ISBN:9788172362461 - 8. Outgoing r'ship
FOUND_INto/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042145 - 14. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all