Kadangustin A
PubChem CID: 24862635
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| Compound Synonyms | Kadangustin A, ((8S,9R,10S,11S)-11,16-dihydroxy-3,4,5,14,15-pentamethoxy-9,10-dimethyl-8-tricyclo(10.4.0.02,7)hexadeca-1(16),2,4,6,12,14-hexaenyl) acetate, [(8S,9R,10S,11S)-11,16-dihydroxy-3,4,5,14,15-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] acetate, CHEMBL459243, 1013633-19-6 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S,9R,10S,11S)-11,16-dihydroxy-3,4,5,14,15-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C25H32O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IVULARSTEOYXEB-RVWLSBLDSA-N |
| Fcsp3 | 0.48 |
| Logs | -4.074 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.727 |
| Compound Name | Kadangustin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.660012870588236 |
| Inchi | InChI=1S/C25H32O9/c1-11-12(2)22(34-13(3)26)15-10-17(30-5)24(32-7)25(33-8)19(15)18-14(20(11)27)9-16(29-4)23(31-6)21(18)28/h9-12,20,22,27-28H,1-8H3/t11-,12+,20-,22-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H](C2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]1O)OC)OC)O)OC)OC)OC)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients