Kadangustin G
PubChem CID: 24861900
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| Compound Synonyms | Kadangustin G, ((8S,9S,10R,11S)-11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo(10.4.0.02,7)hexadeca-1(16),2,4,6,12,14-hexaenyl) (E)-2-methylbut-2-enoate, [(8S,9S,10R,11S)-11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate, CHEMBL465863, 1013633-25-4 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S,9S,10R,11S)-11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C30H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLZWZUMLLVUXMT-HMCQAFCPSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.58 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.236 |
| Compound Name | Kadangustin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.046968800000001 |
| Inchi | InChI=1S/C30H38O10/c1-11-14(2)30(33)40-26-16(4)15(3)25(39-17(5)31)19-13-21(35-7)28(37-9)29(38-10)23(19)22-18(26)12-20(34-6)27(36-8)24(22)32/h11-13,15-16,25-26,32H,1-10H3/b14-11+/t15-,16+,25+,26+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@H]([C@H]([C@@H](C2=CC(=C(C(=C2C3=C(C(=C(C=C13)OC)OC)O)OC)OC)OC)OC(=O)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients