Kadangustin D
PubChem CID: 24862693
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| Compound Synonyms | Kadangustin D, ((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)-3-phenylprop-2-enoate, (8R,9R,10R,11S)-11-(Acetyloxy)-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo(10.4.0.0,)hexadeca-1(16),2,4,6,12,14-hexaen-8-yl (2E)-3-phenylprop-2-enoic acid, (8R,9R,10R,11S)-11-(Acetyloxy)-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.0,]hexadeca-1(16),2,4,6,12,14-hexaen-8-yl (2E)-3-phenylprop-2-enoic acid, [(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)-3-phenylprop-2-enoate, CHEMBL499278, 1013633-22-1 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| 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)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C34H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIBGLFBJCVCPRD-OISPCQEASA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -4.857 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.46 |
| Compound Name | Kadangustin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 606.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.9202688727272745 |
| Inchi | InChI=1S/C34H38O10/c1-18-19(2)31(44-26(36)15-14-21-12-10-9-11-13-21)22-16-24(38-4)32(40-6)29(37)27(22)28-23(30(18)43-20(3)35)17-25(39-5)33(41-7)34(28)42-8/h9-19,30-31,37H,1-8H3/b15-14+/t18-,19+,30+,31+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H](C2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]1OC(=O)C)OC)OC)OC)O)OC)OC)OC(=O)/C=C/C4=CC=CC=C4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients