Collinin
PubChem CID: 5316012
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| Compound Synonyms | COLLININ, 34465-83-3, NSC31870, 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-8-methoxy-2H-1-benzopyran-2-one, 7-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-8-methoxy-2h-chromen-2-one, 7-((2E)-3,7-dimethylocta-2,6-dienoxy)-8-methoxychromen-2-one, CHEMBL306908, HY-N8388, NSC-31870, AKOS040756361, DA-62447, CS-0143841, (E)-7-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-8-methoxy-2H-chromen-2-one |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O95749, Q96RI1 |
| Iupac Name | 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-8-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MJWGWXGEAHRWOV-NTCAYCPXSA-N |
| Fcsp3 | 0.35 |
| Logs | -5.584 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.083 |
| Compound Name | Collinin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9400629333333335 |
| Inchi | InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)12-13-23-17-10-8-16-9-11-18(21)24-19(16)20(17)22-4/h6,8-12H,5,7,13H2,1-4H3/b15-12+ |
| Smiles | CC(=CCC/C(=C/COC1=C(C2=C(C=C1)C=CC(=O)O2)OC)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Volubile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Derris Malaccensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Dioscorea Zingiberensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Flindersia Collina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all