Palitantin
PubChem CID: 6438427
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| Compound Synonyms | Palitantin, 15265-28-8, Palitantin, (+)-, (+)-Palitantin, (2R,3R,5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one, NSC-246119, 05D54KLN3M, 25M588OEZF, CHEMBL367001, 140224-89-1, Cyclohexanone, 3-(1e,3E)-1,3-heptadien-1-yl-5,6-dihydroxy-2-(hydroxymethyl)-, (2R,3S,5R,6R)-, UNII-05D54KLN3M, (2R,3S,5R,6R)-3-[(1E,3E)-HEPTA-1,3-DIEN-1-YL]-5,6-DIHYDROXY-2-(HYDROXYMETHYL)CYCLOHEXAN-1-ONE, (+/-)-Palitantin, UNII-25M588OEZF, NSC 246119, PALITANTIN [MI], SCHEMBL3119540, DTXSID60161262, CHEBI:206901, DTXSID601017488, BDBM50056875, HB4012, DA-56560, HY-120154, CS-0077035, (2R,3S,5R,6R)-3-((1E,3E)-Hepta-1,3-dienyl)-5,6-dihydroxy-2-hydroxymethyl-cyclohexanone, (2R,3S,5R,6R)-3-(1E,3E)-1,3-HEPTADIEN-1-YL-5,6-DIHYDROXY-2-(HYDROXYMETHYL)CYCLOHEXANONE, Cyclohexanone, 3-(1,3-heptadienyl)-5,6-dihydroxy-2-(hydroxymethyl)-, (2alpha,3beta(1E,3E),5alpha,6alpha)-, CYCLOHEXANONE, 3-(1,3-HEPTADIENYL)-5,6-DIHYDROXY-2-(HYDROXYMETHYL)-, (2R-(2.ALPHA.,3.BETA.(1E,3E),5.ALPHA.,6.ALPHA.))-, CYCLOHEXANONE, 3-(1E,3E)-1,3-HEPTADIENYL-5,6-DIHYDROXY-2-(HYDROXYMETHYL)-, (2R,3S,5R,6R)-, CYCLOHEXANONE, 3-(1E,3E)-1,3-HEPTADIENYL-5,6-DIHYDROXY-2-(HYDROXYMETHYL)-, (2R,3S,5R,6R)-REL-, Palitantin, rel-(2R,3S,5R,6R)-3-(1E,3E)-1,3-Heptadien-1-yl-5,6-dihydroxy-2-(hydroxymethyl)cyclohexanone, (+/-)-Palitantin, [2a,3ss(1E,3E),5a,6a]-3-(1,3-Heptadienyl)-5,6-dihydroxy-2-(hydroxymethyl)-cyclohexanone, (E,E)-3-(1,3-Heptadienyl)-5,6-dihydroxy-2-(hydroxymethyl)-cyclohexanone, , REL-(2R,3S,5R,6R)-3-(1E,3E)-1,3-HEPTADIEN-1-YL-5,6-DIHYDROXY-2-(HYDROXYMETHYL)CYCLOHEXANONE |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q7ZJM1 |
| Iupac Name | (2R,3R,5S,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C14H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPOXQBRZHHNMER-XZQMCIKJSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -1.335 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.522 |
| Compound Name | Palitantin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 254.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.0444212 |
| Inchi | InChI=1S/C14H22O4/c1-2-3-4-5-6-7-10-8-12(16)14(18)13(17)11(10)9-15/h4-7,10-12,14-16,18H,2-3,8-9H2,1H3/b5-4+,7-6+/t10-,11+,12-,14-/m1/s1 |
| Smiles | CCC/C=C/C=C/[C@@H]1C[C@H]([C@H](C(=O)[C@H]1CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Linearis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all