Euscaphic acid A, (rel)-
PubChem CID: 49831540
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| Compound Synonyms | Euscaphic acid A, (rel)-, CHEBI:70675, EUSCAPHIC ACID A, CHEMBL1270152, Q27139007 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,5R,7S,10S,11R,14S,15S,16R,17R,20S)-7,16-dihydroxy-2,6,6,10,16,17-hexamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDOLMVCDVYAFEX-WUHNTGCUSA-N |
| Fcsp3 | 0.9 |
| Logs | -6.488 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.059 |
| Compound Name | Euscaphic acid A, (rel)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.484902800000001 |
| Inchi | InChI=1S/C30H46O4/c1-18-7-13-28(23(32)33)15-16-30-17-29(30,22(28)27(18,6)34)14-9-20-25(4)11-10-21(31)24(2,3)19(25)8-12-26(20,30)5/h9,14,18-22,31,34H,7-8,10-13,15-17H2,1-6H3,(H,32,33)/t18-,19+,20-,21+,22-,25+,26-,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@]34C[C@@]3([C@@H]2[C@]1(C)O)C=C[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euscaphis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients