Dimethyl lithospermate B
PubChem CID: 11422787
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| Compound Synonyms | Dimethyl lithospermate B, dmLSB, 875313-64-7, [(2R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] (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, HY-N6868, AKOS040759359, AC-34161, DA-62899, MS-31305, CS-0027920 |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl] (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 |
| Xlogp | 4.6 |
| Molecular Formula | C38H34O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHYLGBJCEGEBGQ-QHIXFNMVSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -5.193 |
| Rotatable Bond Count | 16.0 |
| Logd | 4.18 |
| Compound Name | Dimethyl lithospermate B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 746.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.185 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 746.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.659167688888891 |
| Inchi | InChI=1S/C38H34O16/c1-50-36(47)29(15-18-3-8-22(39)26(43)13-18)52-31(46)12-7-20-5-11-25(42)35-32(20)33(34(54-35)21-6-10-24(41)28(45)17-21)38(49)53-30(37(48)51-2)16-19-4-9-23(40)27(44)14-19/h3-14,17,29-30,33-34,39-45H,15-16H2,1-2H3/b12-7+/t29-,30-,33+,34-/m1/s1 |
| Smiles | COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=C3[C@@H]([C@H](OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)O[C@H](CC5=CC(=C(C=C5)O)O)C(=O)OC |
| 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