Capsicastrine
PubChem CID: 21575044
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| Compound Synonyms | Capsicastrine, (2R,3R,4S,5S,6R)-2-(((3S,8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-17-((1S)-1-((2R,5S)-5-methylpiperidin-2-yl)ethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL501322 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 977.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13S,14S,16R,17R)-16-hydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C33H55NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXITVHCOOLDNBB-DGXPAVOPSA-N |
| Fcsp3 | 0.9393939393939394 |
| Logs | -3.83 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.748 |
| Compound Name | Capsicastrine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 577.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 577.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 577.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.341478600000002 |
| Inchi | InChI=1S/C33H55NO7/c1-17-5-8-24(34-15-17)18(2)27-25(36)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)40-31-30(39)29(38)28(37)26(16-35)41-31/h6,17-18,20-31,34-39H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Lilium Pumilum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Solanum Capsicastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all