Cochinchinenene C
PubChem CID: 23655741
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| Compound Synonyms | COCHINCHINENENE C, CHEMBL254439, 4-(3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl)-3-((E)-2-(4-hydroxyphenyl)ethenyl)-5-methoxyphenol, 4-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol, BDBM50222762, 1-[2-(3-methoxy-4,5-dihydroxystilbenyl)]-1-(4-hydroxyphenyl)-3-(2-methoxy-4-hydroxyphenyl)propane, 956103-73-4 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00734, P27487 |
| Iupac Name | 4-[3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol |
| Prediction Hob | 0.0 |
| Target Id | NPT670 |
| Xlogp | 6.9 |
| Molecular Formula | C31H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BADBXHHJFGZPSY-ZZXKWVIFSA-N |
| Fcsp3 | 0.1612903225806451 |
| Logs | -3.618 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.236 |
| Compound Name | Cochinchinenene C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.176765000000001 |
| Inchi | InChI=1S/C31H30O6/c1-36-29-18-26(34)15-9-22(29)10-16-28(21-7-13-25(33)14-8-21)31-23(17-27(35)19-30(31)37-2)6-3-20-4-11-24(32)12-5-20/h3-9,11-15,17-19,28,32-35H,10,16H2,1-2H3/b6-3+ |
| Smiles | COC1=CC(=CC(=C1C(CCC2=C(C=C(C=C2)O)OC)C3=CC=C(C=C3)O)/C=C/C4=CC=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all