Artocarmin B
PubChem CID: 71449770
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| Compound Synonyms | Artocarmin B, CHEMBL2164980 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-4-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-2-methylbut-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C29H24O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NYGXCBFMYAYWBX-QXJXBUPOSA-N |
| Fcsp3 | 0.1034482758620689 |
| Logs | -3.323 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.931 |
| Compound Name | Artocarmin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 500.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.916918600000002 |
| Inchi | InChI=1S/C29H24O8/c1-17(16-36-27(34)13-5-18-3-8-20(30)9-4-18)2-12-22-23(32)14-26-28(29(22)35)24(33)15-25(37-26)19-6-10-21(31)11-7-19/h2-11,13-15,30-32,35H,12,16H2,1H3/b13-5+,17-2+ |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)O)O)/COC(=O)/C=C/C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients