3'-Epi-Cambogin
PubChem CID: 52941215
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| Compound Synonyms | 3'-Epi-Cambogin, CHEMBL1253756 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | GTVKYYGSTASQIX-QKNYRUSGSA-N |
| Fcsp3 | 0.5526315789473685 |
| Rotatable Bond Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Compound Name | 3'-Epi-Cambogin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.361 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 602.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3R,9R,11R)-7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3-[(E)-2-methylbut-2-enyl]-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -8.757343490909092 |
| Inchi | InChI=1S/C38H50O6/c1-11-24(6)18-27-21-37-20-26(14-12-22(2)3)35(7,8)38(34(37)43,17-16-23(4)5)32(42)30(33(37)44-36(27,9)10)31(41)25-13-15-28(39)29(40)19-25/h11-13,15-16,19,26-27,39-40H,14,17-18,20-21H2,1-10H3/b24-11+/t26-,27-,37+,38+/m1/s1 |
| Smiles | C/C=C(\C)/C[C@@H]1C[C@]23C[C@H](C([C@](C2=O)(C(=O)C(=C3OC1(C)C)C(=O)C4=CC(=C(C=C4)O)O)CC=C(C)C)(C)C)CC=C(C)C |
| Xlogp | 8.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C38H50O6 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Paucinervis (Plant) Rel Props:Source_db:cmaup_ingredients