Xanthokeistal A
PubChem CID: 56666829
Connections displayed (default: 10).
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| Compound Synonyms | Xanthokeistal A, VJP4V1B4K2, UNII-VJP4V1B4K2, CHEMBL1823413, (2E)-1-(3-((2E)-6,6-Dimethoxy-3-methyl-2-hexen-1-yl)-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-2-propen-1-one, 1334526-04-3, 2-Propen-1-one, 1-(3-((2E)-6,6-dimethoxy-3-methyl-2-hexen-1-yl)-2,4-dihydroxyphenyl)-3-(4-hydroxyphenyl)-, (2E)-, BDBM50352808 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9IGQ6 |
| Iupac Name | (E)-1-[3-[(E)-6,6-dimethoxy-3-methylhex-2-enyl]-2,4-dihydroxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C24H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADTPLEJVNULKHA-BJRVJWNUSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -4.149 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.008 |
| Compound Name | Xanthokeistal A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.321988400000001 |
| Inchi | InChI=1S/C24H28O6/c1-16(5-15-23(29-2)30-3)4-11-19-22(27)14-12-20(24(19)28)21(26)13-8-17-6-9-18(25)10-7-17/h4,6-10,12-14,23,25,27-28H,5,11,15H2,1-3H3/b13-8+,16-4+ |
| Smiles | C/C(=C\CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)O)/CCC(OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Angelica Anomala (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Angelica Cyclocarpa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Angelica Genuflexa (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Angelica Glabra (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Angelica Glauca (Plant) Rel Props:Reference: - 12. Outgoing r'ship
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FOUND_INto/from Angelica Japonica (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
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FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Angelica Saxatilis (Plant) Rel Props:Reference: - 21. Outgoing r'ship
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