endiandric acid K, rel-
PubChem CID: 56675688
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| Compound Synonyms | endiandric acid K, rel-, CHEMBL1821988, CHEBI:69316, Rel-Endiandric Acid K, BDBM50353032, Q27137657 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,3R,4S,5S,7S,8R,9S)-4-[3-(1,3-benzodioxol-5-yl)propyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SMOQNODVPACIFX-CZWRZWPQSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.621 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.952 |
| Compound Name | endiandric acid K, rel- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.700835230769231 |
| Inchi | InChI=1S/C22H24O4/c23-22(24)21-14-6-5-13-16(21)9-15-12(19(14)20(13)15)3-1-2-11-4-7-17-18(8-11)26-10-25-17/h4-8,12-16,19-21H,1-3,9-10H2,(H,23,24)/t12-,13+,14-,15-,16-,19-,20-,21-/m0/s1 |
| Smiles | C1[C@H]2[C@H]3C=C[C@H]([C@@H]2C(=O)O)[C@H]4[C@@H]3[C@@H]1[C@@H]4CCCC5=CC6=C(C=C5)OCO6 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beilschmiedia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients