Litseaefoloside C
PubChem CID: 11527348
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| Compound Synonyms | LITSEAEFOLOSIDE C, CHEBI:66582, 3-hydroxy-4-O-beta-D-(6-O-caffeoylglucopyranosyl)benzyl vanilloate, [4-[(2S,3R,4S,5S,6R)-6-[[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]methyl4-hydroxy-3-methoxybenzoate, 4-({6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}oxy)-3-hydroxybenzyl 4-hydroxy-3-methoxybenzoate, CHEMBL506203, DTXSID501103274, BDBM50478412, 871018-29-0, Q27135197, [4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]methyl 4-hydroxy-3-methoxybenzoate, I(2)-D-Glucopyranoside, 2-hydroxy-4-[[(4-hydroxy-3-methoxybenzoyl)oxy]methyl]phenyl, 6-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate] |
|---|---|
| Topological Polar Surface Area | 222.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P10253 |
| Iupac Name | [4-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C30H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IMVLKRZWKQBCNJ-ZAHDVKFQSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.507 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.027 |
| Compound Name | Litseaefoloside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 614.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.276074472727276 |
| Inchi | InChI=1S/C30H30O14/c1-40-23-12-17(5-7-19(23)32)29(39)42-13-16-3-8-22(21(34)11-16)43-30-28(38)27(37)26(36)24(44-30)14-41-25(35)9-4-15-2-6-18(31)20(33)10-15/h2-12,24,26-28,30-34,36-38H,13-14H2,1H3/b9-4+/t24-,26-,27+,28-,30-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all