Paucinervin D
PubChem CID: 52949815
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| Compound Synonyms | Paucinervin D, 2,5-dimethyl-2-((3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromene-7,8-diol, 2,5-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol, CHEMBL1254111 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Molecular Formula | C27H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTLRXKRGQQIJSD-KDXVVQHGSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.738 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.099 |
| Compound Name | Paucinervin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.1308068 |
| Inchi | InChI=1S/C27H40O3/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-16-27(6)17-15-23-22(5)18-24(28)25(29)26(23)30-27/h10,12,14,18,28-29H,7-9,11,13,15-17H2,1-6H3/b20-12+,21-14+ |
| Smiles | CC1=CC(=C(C2=C1CCC(O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Paucinervis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all