Erythro-carolignan E
PubChem CID: 5274622
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| Compound Synonyms | Erythro-carolignan E, 3-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3-methoxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, threo-Carolignan E, CHEMBL3589244, CHEBI:70673, Q27139005, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-[4-[[(1S,2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-[[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]methyl]ethyl]oxy]-3-methoxyphenyl]propyl ester, (2E)-, 3-[4-[(1S,2S)-2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-[[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]ethoxy]-3-methoxy-phenyl]propyl (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[4-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3-methoxyphenyl]propyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C40H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXFBVHGWTGTGBR-QYQWMRSMSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.275 |
| Rotatable Bond Count | 20.0 |
| Logd | 4.047 |
| Compound Name | Erythro-carolignan E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 730.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 730.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.2855249396226425 |
| Inchi | InChI=1S/C40H42O13/c1-47-33-20-26(7-13-29(33)41)10-17-38(44)51-19-5-6-25-9-16-32(36(22-25)50-4)53-37(40(46)28-12-15-31(43)35(23-28)49-3)24-52-39(45)18-11-27-8-14-30(42)34(21-27)48-2/h7-18,20-23,37,40-43,46H,5-6,19,24H2,1-4H3/b17-10+,18-11+/t37-,40-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)CCCOC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O[C@@H](COC(=O)/C=C/C3=CC(=C(C=C3)O)OC)[C@H](C4=CC(=C(C=C4)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Montana (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Durio Carinatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hibiscus Ficulneus (Plant) Rel Props:Source_db:npass_chem_all