Peucenidin
PubChem CID: 442137
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Peucenidin, 33044-93-8, Peucenidine, 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate, cis-3'-Acetoxy-4'-senecioyloxy-2',3'-dihydrooroselol, 2-Butanoic acid, 3-methyl-, 1-(9-(acetyloxy)-8,9-dihydro-2-oxo-2H-furo(2,3-h)-1-benzopyran-8-yl)-1-methylethyl ester, (8S-cis)-, 3-Methyl-2-butenoic acid [1-[(8S)-9alpha-acetoxy-8,9-dihydro-2-oxo-2H-furo[2,3-h]-1-benzopyran-8-yl]-1-methylethyl] ester, C09284, MEGxp0_001554, ACon1_000224, CHEBI:8035, DTXSID90186701, AKOS040763574, FS-8360, NS00094837, BRD-K00133628-001-01-4, Q27107646 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTLKDGZSNPIHNO-UXHICEINSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -3.927 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.535 |
| Compound Name | Peucenidin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1812657142857157 |
| Inchi | InChI=1S/C21H22O7/c1-11(2)10-16(24)28-21(4,5)20-19(25-12(3)22)17-14(26-20)8-6-13-7-9-15(23)27-18(13)17/h6-10,19-20H,1-5H3/t19-,20+/m1/s1 |
| Smiles | CC(=CC(=O)OC(C)(C)[C@@H]1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peucedanum Govanianum (Plant) Rel Props:Source_db:cmaup_ingredients