Anisocoumarin H
PubChem CID: 14376449
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| Compound Synonyms | ANISOCOUMARIN H, 123237-86-5, 7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one, 7-((2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy)chromen-2-one, MLS000863598, CHEMBL408980, MEGxp0_000088, ACon1_000064, DTXSID601347902, HMS2270P13, BDBM50375220, HY-N11434, AKOS040736122, NCGC00168829-01, DA-50487, SMR000440765, CS-0646872, E87164, BRD-A19484421-001-01-1 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P33535, P32300, P41145, P18901, B2RXH2, P02791, Q16236, Q92830, O95149, Q63470, P84022, P08659, O89049, O75496, P17405, P43220, Q9NUW8, Q13148, O75874, Q03431 |
| Iupac Name | 7-[(2E)-5-hydroxy-3,7-dimethylocta-2,6-dienoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT272, NPT48 |
| Xlogp | 4.2 |
| Molecular Formula | C19H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VNADFOGBKXRWGC-RIYZIHGNSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -3.756 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.461 |
| Compound Name | Anisocoumarin H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2521013304347828 |
| Inchi | InChI=1S/C19H22O4/c1-13(2)10-16(20)11-14(3)8-9-22-17-6-4-15-5-7-19(21)23-18(15)12-17/h4-8,10,12,16,20H,9,11H2,1-3H3/b14-8+ |
| Smiles | CC(=CC(C/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients