Isosalvianolic Acid C
PubChem CID: 44566967
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| Compound Synonyms | isosalvianolic acid C, 142115-17-1, (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoyl]oxypropanoic acid, (R,E)-3-(3,4-Dihydroxyphenyl)-2-((3-(4,7,8-trihydroxydibenzo[b,f]oxepin-1-yl)acryloyl)oxy)propanoic acid, Isosalvianolate C, (2R)-3-(3,4-dihydroxyphenyl)-2-((E)-3-(2,3,10-trihydroxybenzo(b)(1)benzoxepin-7-yl)prop-2-enoyl)oxypropanoic acid, CHEMBL464633, SCHEMBL16421127, AKOS040760484, FS-7810, DA-64566, HY-122967, CS-0090771 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(2,3,10-trihydroxybenzo[b][1]benzoxepin-7-yl)prop-2-enoyl]oxypropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C26H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVGRZVZQTALJJF-VURDRKPISA-N |
| Fcsp3 | 0.0769230769230769 |
| Logs | -3.951 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.972 |
| Compound Name | Isosalvianolic Acid C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 492.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.333753600000002 |
| Inchi | InChI=1S/C26H20O10/c27-17-6-1-13(9-19(17)29)10-23(26(33)34)35-24(32)8-4-14-3-7-18(28)25-16(14)5-2-15-11-20(30)21(31)12-22(15)36-25/h1-9,11-12,23,27-31H,10H2,(H,33,34)/b8-4+/t23-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=C3C=CC4=CC(=C(C=C4OC3=C(C=C2)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tournefortia Sarmentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all