Cochinchinone A
PubChem CID: 11633740
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| Compound Synonyms | Cochinchinone A, CHEBI:65646, CHEMBL1782241, 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one, 1,3,7-trihydroxy-2-(3-methyl-2-butenyl)-4-(3,7-dimethyl-2,6-octadienyl)xanthone, 4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, 4-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-1,3,7-trihydroxy-2-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one, 4-((2E)-3,7-dimethylocta-2,6-dienyl)-1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one, BDBM50346335, NCGC00488495-01, Q27104933, 878755-43-2 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q04206, Q2M2H8, P18031 |
| Iupac Name | 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,7-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 8.2 |
| Molecular Formula | C28H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHJQVNDLFGICFY-VCHYOVAHSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.71 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.08 |
| Compound Name | Cochinchinone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.9540051939393965 |
| Inchi | InChI=1S/C28H32O5/c1-16(2)7-6-8-18(5)10-13-21-25(30)20(12-9-17(3)4)26(31)24-27(32)22-15-19(29)11-14-23(22)33-28(21)24/h7,9-11,14-15,29-31H,6,8,12-13H2,1-5H3/b18-10+ |
| Smiles | CC(=CCC/C(=C/CC1=C2C(=C(C(=C1O)CC=C(C)C)O)C(=O)C3=C(O2)C=CC(=C3)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cratoxylum Cochinchinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all