Kadangustin C
PubChem CID: 24862692
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| Compound Synonyms | Kadangustin C, ((8R,9S,10S,11S)-11-acetyloxy-3,9-dihydroxy-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,9S,10S,11S)-11-acetyloxy-3,9-dihydroxy-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, CHEMBL450645, 1013633-21-0 |
|---|---|
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8R,9S,10S,11S)-11-acetyloxy-3,9-dihydroxy-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 | 4.7 |
| Molecular Formula | C34H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCRDYSMLGNXTDO-FGMNBCQPSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -4.598 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.76 |
| Compound Name | Kadangustin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.237835400000001 |
| Inchi | InChI=1S/C34H38O11/c1-18-29(44-19(2)35)21-16-24(40-5)31(42-7)32(43-8)27(21)26-22(17-23(39-4)30(41-6)28(26)37)33(34(18,3)38)45-25(36)15-14-20-12-10-9-11-13-20/h9-18,29,33,37-38H,1-8H3/b15-14+/t18-,29-,33+,34-/m0/s1 |
| Smiles | C[C@H]1[C@@H](C2=CC(=C(C(=C2C3=C(C(=C(C=C3[C@H]([C@@]1(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC)OC)O)OC)OC)OC)OC(=O)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