(2E,6E,10E)-13-[(2R)-6-[[(2R)-2-[(3E,7E,11E)-12-carboxy-4,8-dimethyltrideca-3,7,11-trienyl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-5-yl]oxy]-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid
PubChem CID: 162666467
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| Compound Synonyms | CHEMBL4784567 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E,6E,10E)-13-[(2R)-6-[[(2R)-2-[(3E,7E,11E)-12-carboxy-4,8-dimethyltrideca-3,7,11-trienyl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-5-yl]oxy]-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 14.5 |
| Molecular Formula | C54H74O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TTXVKRPIKWUXMT-FDVAQWHMSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | -4.124 |
| Rotatable Bond Count | 22.0 |
| Logd | 2.007 |
| Compound Name | (2E,6E,10E)-13-[(2R)-6-[[(2R)-2-[(3E,7E,11E)-12-carboxy-4,8-dimethyltrideca-3,7,11-trienyl]-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-5-yl]oxy]-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 850.538 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 850.538 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 851.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -12.949829406451613 |
| Inchi | InChI=1S/C54H74O8/c1-36(21-13-25-40(5)51(56)57)17-11-19-38(3)23-15-29-53(9)31-27-44-35-45(33-42(7)48(44)61-53)60-50-46-28-32-54(10,62-49(46)43(8)34-47(50)55)30-16-24-39(4)20-12-18-37(2)22-14-26-41(6)52(58)59/h17-18,23-26,33-35,55H,11-16,19-22,27-32H2,1-10H3,(H,56,57)(H,58,59)/b36-17+,37-18+,38-23+,39-24+,40-25+,41-26+/t53-,54-/m1/s1 |
| Smiles | CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O)OC3=C(C=C(C4=C3CC[C@@](O4)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Kola (Plant) Rel Props:Source_db:cmaup_ingredients