Gomisin M2, (+)-
PubChem CID: 14992068
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| Compound Synonyms | Gomisin M2, 82425-45-4, (+)-Gomisin M2, Gomisin M2, (+)-, (+)Gomisin M2, UNII-1A09299J9W, 1A09299J9W, Benzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-13-ol, 5,6,7,8-tetrahydro-1,2,3-trimethoxy-6,7-dimethyl-, (6S,7R,13aR)-, (9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol, MLS000728482, CHEMBL1426408, HMS2214O15, HDA42545, HY-N3963, DA-73840, MS-26382, SMR000445689, CS-0024528, D85025, Q27252141, (9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0(2),?.0(1)?,(1)?]nonadeca-1(12),2(7),3,5,13,18-hexaen-19-ol |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q194T2, P02791, P06746, O75164, Q9Y253, P84022, O75496, P43220, Q9NUW8, Q13148, Q8WZA2 |
| Iupac Name | (9S,10R)-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-19-ol |
| Prediction Hob | 1.0 |
| Target Id | NPT59 |
| Xlogp | 4.8 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PDDXWOMYBJCSQB-NEPJUHHUSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.527 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.894 |
| Compound Name | Gomisin M2, (+)- |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.379095657142857 |
| Inchi | InChI=1S/C22H26O6/c1-11-6-13-9-16-20(28-10-27-16)19(23)17(13)18-14(7-12(11)2)8-15(24-3)21(25-4)22(18)26-5/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)OC)O)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all