Monomethyl lithospermate
PubChem CID: 25256837
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| Compound Synonyms | Monomethyl lithospermate, 933054-33-2, CHEMBL473868, HY-N8931, AKOS040761296, CS-0149394, (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid, (R)-3-(3,4-Dihydroxyphenyl)-2-(((E)-3-((2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-(methoxycarbonyl)-2,3-dihydrobenzofuran-4-yl)acryloyl)oxy)propanoic acid |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[(2S,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxypropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C28H24O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFOCYHUCMXEHDG-YKMFFSNCSA-N |
| Fcsp3 | 0.1785714285714285 |
| Logs | -4.125 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.473 |
| Compound Name | Monomethyl lithospermate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.127 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.127 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 552.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.897725600000003 |
| Inchi | InChI=1S/C28H24O12/c1-38-28(37)24-23-14(3-8-18(31)26(23)40-25(24)15-4-7-17(30)20(33)12-15)5-9-22(34)39-21(27(35)36)11-13-2-6-16(29)19(32)10-13/h2-10,12,21,24-25,29-33H,11H2,1H3,(H,35,36)/b9-5+/t21-,24+,25-/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)O)O)C4=CC(=C(C=C4)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all