Dehydroxypaxilline
PubChem CID: 14166134
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| Compound Synonyms | 13-Desoxypaxilline, DEHYDROXYPAXILLINE, 13-Deoxypaxilline, 13-dehydroxypaxilline, CHEMBL2408948, CHEBI:187070, DTXSID901099217, 112900-05-7, C20531, (1S,2S,5S,7R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one, (2R,4bR,6aS,12bS,12cS,14aS)-5,6,6a,7,12,12b,12c,13,14,14a-Decahydro-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-2H-1-benzopyrano[5a(2),6a(2):6,7]indeno[1,2-b]indol-3(4bH)-one |
|---|---|
| Topological Polar Surface Area | 62.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,5S,7R,11R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C27H33NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GYSZYWSJZCKCBD-LXGUAGHKSA-N |
| Fcsp3 | 0.5925925925925926 |
| Logs | -4.069 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.224 |
| Compound Name | Dehydroxypaxilline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 419.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.246 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 419.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.696041709677419 |
| Inchi | InChI=1S/C27H33NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,22,24,28,30H,9-13H2,1-4H3/t15-,19-,22-,24-,26-,27+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3C(=CC(=O)[C@H](O3)C(C)(C)O)[C@@H]1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Grewia Microcos (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tecoma Stans (Plant) Rel Props:Source_db:cmaup_ingredients