Dimethyl Lithospermate
PubChem CID: 70688393
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| Compound Synonyms | Dimethyl Lithospermate, CHEMBL2048505, methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-((E)-3-((2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl)oxy-3-oxoprop-1-enyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate, methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate, Dimethyl lithospermic acid, BDBM50386894, 54844-34-7 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 954.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P03956, P08253, P08254, P14780, P39900, P45452 |
| Iupac Name | methyl (2S,3S)-2-(3,4-dihydroxyphenyl)-4-[(E)-3-[(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]oxy-3-oxoprop-1-enyl]-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT69, NPT568, NPT567, NPT280, NPT1089, NPT1090 |
| Xlogp | 3.4 |
| Molecular Formula | C29H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAXTXMBBIHBGPZ-ZBBBDWFHSA-N |
| Fcsp3 | 0.2068965517241379 |
| Logs | -3.693 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.444 |
| Compound Name | Dimethyl Lithospermate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 566.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.112171048780491 |
| Inchi | InChI=1S/C29H26O12/c1-38-28(36)22(12-14-3-7-17(30)20(33)11-14)40-23(35)10-6-15-4-9-19(32)27-24(15)25(29(37)39-2)26(41-27)16-5-8-18(31)21(34)13-16/h3-11,13,22,25-26,30-34H,12H2,1-2H3/b10-6+/t22-,25+,26-/m1/s1 |
| Smiles | COC(=O)[C@@H]1[C@H](OC2=C(C=CC(=C12)/C=C/C(=O)O[C@H](CC3=CC(=C(C=C3)O)O)C(=O)OC)O)C4=CC(=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Source_db:npass_chem_all