Trigowiin A
PubChem CID: 71456088
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| Compound Synonyms | Trigowiin A, ((1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxo-14-tetracyclo(8.5.0.02,6.011,13)pentadeca-3,7-dienyl) dodecanoate, [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] dodecanoate, CHEMBL2208234 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] dodecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C34H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KWBZHXARNUSVGU-SNDKCSAGSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.479 |
| Rotatable Bond Count | 15.0 |
| Logd | 3.451 |
| Compound Name | Trigowiin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1025430000000025 |
| Inchi | InChI=1S/C34H50O9/c1-7-8-9-10-11-12-13-14-15-16-25(37)42-30-21(3)33(41)24-17-20(2)29(39)32(24,40)18-23(19-35)27(38)26(33)28-31(5,6)34(28,30)43-22(4)36/h17-18,21,24,26,28,30,35,40-41H,7-16,19H2,1-6H3/t21-,24-,26+,28-,30-,32-,33+,34-/m1/s1 |
| Smiles | CCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@]3(C=C(C(=O)[C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)CO)O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trigonostemon Howii (Plant) Rel Props:Source_db:cmaup_ingredients