Macrathoin F
PubChem CID: 5319161
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| Compound Synonyms | Macrathoin F, CHEMBL2048502, methyl 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate, methyl 3,5-bis(((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxy)-1,4-dihydroxycyclohexane-1-carboxylate, BDBM50386893, Methyl 3,5-di-O-Caffeoylquinic acid, 3-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyloxy]-2,5-dihydroxy-5-(methoxycarbonyl)cyclohexyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, methyl 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxy-cyclohexanecarboxylate |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 841.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P03956, P08253, P08254, P14780, P39900, P45452 |
| Iupac Name | methyl 3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylate |
| Prediction Hob | 0.0 |
| Target Id | NPT69, NPT568, NPT567, NPT280, NPT1089, NPT1090 |
| Xlogp | 1.9 |
| Molecular Formula | C26H26O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEBNYMXKXIIGFX-KBXRYBNXSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -2.406 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.72 |
| Compound Name | Macrathoin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.142 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 530.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.868172610526318 |
| Inchi | InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+ |
| Smiles | COC(=O)C1(CC(C(C(C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all