13-O-p-Coumaroylplumieride
PubChem CID: 44593497
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| Compound Synonyms | 13-O-p-Coumaroylplumieride, CHEMBL499977, 80416-52-0, Plumeride p-coumarate, 13-O-p-coumaroylplumeride, methyl (1S,4aS,7aS)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate, BDBM50480282, AKOS040760939, FS-9046, Plumeride p-coumarate, >=90% (LC/MS-ELSD) |
|---|---|
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a., Q72547 |
| Iupac Name | methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C30H32O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBCMGDNFDRNGGZ-DEYYTONKSA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -2.622 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.142 |
| Compound Name | 13-O-p-Coumaroylplumieride |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.179 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 616.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.450155490909094 |
| Inchi | InChI=1S/C30H32O14/c1-14(41-21(33)8-5-15-3-6-16(32)7-4-15)18-11-30(44-27(18)38)10-9-17-19(26(37)39-2)13-40-28(22(17)30)43-29-25(36)24(35)23(34)20(12-31)42-29/h3-11,13-14,17,20,22-25,28-29,31-32,34-36H,12H2,1-2H3/b8-5+/t14-,17+,20+,22+,23+,24-,25+,28-,29-,30+/m0/s1 |
| Smiles | C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)OC(=O)/C=C/C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plumeria Rubra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all