Garcicowin A
PubChem CID: 46184316
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| Compound Synonyms | garcicowin A, (1R,2S,9R,10S)-2-((2E)-3,7-dimethylocta-2,6-dienyl)-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo(7.3.1.01,6)tridec-6-ene-8,13-dione, (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione, CHEMBL1084915, 1207533-29-6 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,9R,10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,4,10-trimethyl-9-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 10.2 |
| Is Pains | False |
| Molecular Formula | C36H54O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQYDFTBIHSSFEQ-RPVCVHJASA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 10.0 |
| Compound Name | Garcicowin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.407 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 534.407 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 534.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.921915000000002 |
| Inchi | InChI=1S/C36H54O3/c1-25(2)13-11-15-28(7)16-17-29-24-33(8,9)39-31-23-30(37)36(20-18-27(5)6)32(38)35(29,31)22-21-34(36,10)19-12-14-26(3)4/h13-14,16,18,23,29H,11-12,15,17,19-22,24H2,1-10H3/b28-16+/t29-,34-,35+,36+/m0/s1 |
| Smiles | CC(=CCC/C(=C/C[C@H]1CC(OC2=CC(=O)[C@@]3(C(=O)[C@]12CC[C@]3(C)CCC=C(C)C)CC=C(C)C)(C)C)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients