Gomisin S
PubChem CID: 14213995
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| Compound Synonyms | Gomisin S, 119239-49-5, (9S,10S,11S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,11-diol, (9S,10S,11S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo(10.4.0.02,7)hexadeca-1(16),2,4,6,12,14-hexaene-5,11-diol, CHEMBL2313596, HY-N8158, AKOS040760434, FS-7929, DA-63863, CS-0140216, E88829, (9S,10S,11S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0(2),?]hexadeca-1(12),2(7),3,5,13,15-hexaene-5,11-diol |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (9S,10S,11S)-3,4,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,11-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FNANNZAGLCKFOL-ZKTNFTSUSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.464 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.172 |
| Compound Name | Gomisin S |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8072132000000005 |
| Inchi | InChI=1S/C23H30O7/c1-11-8-13-9-15(24)20(27-4)22(29-6)17(13)18-14(19(25)12(11)2)10-16(26-3)21(28-5)23(18)30-7/h9-12,19,24-25H,8H2,1-7H3/t11-,12-,19-/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]([C@H]1C)O)OC)OC)OC)OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all