Artocarmitin C
PubChem CID: 71449772
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| Compound Synonyms | Artocarmitin C, CHEMBL2164985 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-4-[2,6-dihydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl]-2-methylbut-2-enyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C31H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFUVZVXOKOJFJK-YTGKURFWSA-N |
| Fcsp3 | 0.1612903225806451 |
| Logs | -4.389 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.181 |
| Compound Name | Artocarmitin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.6127464000000025 |
| Inchi | InChI=1S/C31H30O9/c1-19(18-40-29(35)15-8-21-16-27(38-2)31(37)28(17-21)39-3)4-11-23-26(34)14-12-24(30(23)36)25(33)13-7-20-5-9-22(32)10-6-20/h4-10,12-17,32,34,36-37H,11,18H2,1-3H3/b13-7+,15-8+,19-4- |
| Smiles | C/C(=C/CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/COC(=O)/C=C/C3=CC(=C(C(=C3)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients