Gomisin G
PubChem CID: 14992067
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| Compound Synonyms | Gomisin G, 62956-48-3, (-)-Gomisin G, GOMISING, UNII-6B4CV8T31X, 6B4CV8T31X, [(9S,10S,11S)-10-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-11-yl] benzoate, Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxole-7,8-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 8-benzoate, (6S,7S,8S,13aS)-, Gomisin G?, (hydroxy-tetramethoxy-dimethyl-[?]yl) benzoate, Gomisin G (Standard), CHEMBL515928, HY-N0858R, DTXSID601346778, HY-N0858, AKOS037514682, CS-3665, FG73871, DA-73837, MS-29908, C17819, Q27264434, (9S,10S,11S)-10-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0(2),?.0(1)?,(1)?]nonadeca-1(12),2(7),3,5,13,18-hexaen-11-yl benzoate, Benzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxole-7,8-diol, 5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethyl-, 8-benzoate, (6S,7S,8S)- |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(9S,10S,11S)-10-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-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C30H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFDWKHIQKPKRKY-DSASHONVSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -5.146 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.514 |
| Compound Name | Gomisin G |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.208915861538463 |
| Inchi | InChI=1S/C30H32O9/c1-16-12-18-13-20(33-3)24(34-4)26(35-5)22(18)23-19(14-21-25(27(23)36-6)38-15-37-21)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=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@]1(C)O)OC(=O)C5=CC=CC=C5)OCO4)OC)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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 Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all