13,18-Dehydro-6alpha-senecioyloxychaparrin
PubChem CID: 124849
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| Compound Synonyms | 13,18-Dsoc, 13,18-Dehydro-6alpha-senecioyloxychaparrin, 103839-22-1, Chaparrin, 13,18-dehydro-6alpha-senecioyloxy-, Picrasa-3,13(21)-dien-16-one, 11,20-epoxy-1,2,11,12-trihydroxy-6-((3-methyl-1-oxo-2-butenyl)oxy)-, (1beta,2alpha,6alpha,11beta,12alpha)-, CHEMBL462908, DTXSID90908627, [(1S,4R,5R,7S,11S,12R,13S,16S,17S,18S,19R)-4,5,16,17-Tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] 3-methylbut-2-enoate, 1,2,11,12-Tetrahydroxy-16-oxo-11,20-epoxypicrasa-3,13(21)-dien-6-yl 3-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4R,5R,7S,11S,12R,13S,16S,17S,18S,19R)-4,5,16,17-tetrahydroxy-14,18-dimethyl-6-methylidene-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C25H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDYDQIYSNNAQSU-YSSSMICESA-N |
| Fcsp3 | 0.68 |
| Logs | -3.69 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.017 |
| Compound Name | 13,18-Dehydro-6alpha-senecioyloxychaparrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3381364000000016 |
| Inchi | InChI=1S/C25H32O9/c1-10(2)6-15(27)33-18-17-11(3)7-14(26)20(30)23(17,5)22-24-9-32-25(22,31)19(29)12(4)13(24)8-16(28)34-21(18)24/h6-7,13-14,17-22,26,29-31H,4,8-9H2,1-3,5H3/t13-,14-,17+,18+,19+,20+,21+,22+,23+,24+,25-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@]([C@@H](C(=C)[C@@H]4CC(=O)O3)O)(OC5)O)OC(=O)C=C(C)C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Simaba Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients