Terpecurcumin D
PubChem CID: 71454270
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| Compound Synonyms | TERPECURCUMIN D, (6S)-6-((1R,4R,5S)-4-hydroxy-5-(4-((1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl)-2-methoxyphenoxy)-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one, (6S)-6-[(1R,4R,5S)-4-hydroxy-5-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one, CHEMBL2207412 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6S)-6-[(1R,4R,5S)-4-hydroxy-5-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C36H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XGDDFXUHYBAVSO-SYUFGHMDSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 13.0 |
| Compound Name | Terpecurcumin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.288 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 602.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.110206981818185 |
| Inchi | InChI=1S/C36H42O8/c1-23(2)17-30(39)18-24(3)27-15-16-36(4,41)35(21-27)44-32-14-10-26(20-34(32)43-6)8-12-29(38)22-28(37)11-7-25-9-13-31(40)33(19-25)42-5/h7-17,19-20,22,24,27,35,38,40-41H,18,21H2,1-6H3/b11-7+,12-8+,29-22-/t24-,27+,35-,36+/m0/s1 |
| Smiles | C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@](C=C1)(C)O)OC2=C(C=C(C=C2)/C=C/C(=C/C(=O)/C=C/C3=CC(=C(C=C3)O)OC)/O)OC |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients