Cycloposine
PubChem CID: 25078000
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CYCLOPOSINE, 23185-94-6, 11-DEOXOJERVINEBETA-D-GLUCOSIDE, UNII-5ITA1WU19R, 3-Glucosyl-11-deoxojervine, 5ITA1WU19R, HSDB 3568, DEOXOPSEUDOJERVINE, (2R,3R,4S,5S,6R)-2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 3-GLUCOSYL-11-DEOXOJERVINE [HSDB], CYCLOPAMINE .BETA.-D-GLUCOPYRANOSIDE, beta-D-Glucopyranoside, (3beta,23beta)-17,23-epoxyveratraman-3-yl, O-(.BETA.-D-GLUCOPYRANOSYL)CYCLOPAMINE, 17,23beta-Epoxyveratraman-3beta-yl-beta-D-glucopyranoside, 17,23.BETA.-EPOXYVERATRAMAN-3.BETA.-YL-.BETA.-D-GLUCOPYRANOSIDE, .BETA.-D-GLUCOPYRANOSIDE, (2'R,3S,3'R,3'AS,6'S,6AS,6BS,7'AR,11AS,11BR)-1,2,3,3'A,4,4',5',6,6',6A,6B,7,7',7'A,8,11,11A,11B-OCTADECAHYDRO-3',6',10,11B-TETRAMETHYLSPIRO(9H-BENZO(A)FLUORENE-9,2'(3'H)-FURO(3,2-B)PYRIDIN)-3-YL, .BETA.-D-GLUCOPYRANOSIDE, (3S,3'R,3'AS,6'S,6AS,6BS,7'AR,9R,11AS,11BR)-1,2,3,3'A,4,4',5',6,6',6A,6B,7,7',7'A,8,11,11A,11B-OCTADECAHYDRO-3',6',10,11B-TETRAMETHYLSPIRO(9H-BENZO(A)FLUORENE-9,2'(3'H)-FURO(3,2-B)PYRIDIN)-3-YL, (2R,3R,4S,5S,6R)-2-((3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro(2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo(a)fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo(3,2-b)pyridine)-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, 3Glucosyl11deoxojervine, CHEMBL1241233, DTXSID10945852, .beta.-D-Glucopyranoside, (3.beta.,23.beta.)-17,23-epoxyveratraman-3-yl, AKOS040757551, CYCLOPAMINE BETA-D-GLUCOPYRANOSIDE, DA-59836, MS-30338, HY-128683, O-(BETA-D-GLUCOPYRANOSYL)CYCLOPAMINE, CS-0097158, 17,23betaEpoxyveratraman3betaylbetaDglucopyranoside, Q27262351, 17,23 beta-epoxyveratraman-3 beta-yl-beta-D-glucopyranoside, betaDGlucopyranoside, (3beta,23beta)17,23epoxyveratraman3yl, .BETA.-D-GLUCOPYRANOSIDE, (3.BETA.,23.BETA.)-17,23- EPOXYVERATRAMAN-3-YL, BETA-D-GLUCOPYRANOSIDE, (2'R,3S,3'R,3'AS,6'S,6AS,6BS,7'AR,11AS,11BR)-1,2,3,3'A,4,4',5',6,6',6A,6B,7,7',7'A,8,11,11A,11B-OCTADECAHYDRO-3',6',10,11B-TETRAMETHYLSPIRO(9H-BENZO(A)FLUORENE-9,2'(3'H)-FURO(3,2-B)PYRIDIN)-3-YL, BETA-D-GLUCOPYRANOSIDE, (3S,3'R,3'AS,6'S,6AS,6BS,7'AR,9R,11AS,11BR)-1,2,3,3'A,4,4',5',6,6',6A,6B,7,7',7'A,8,11,11A,11B-OCTADECAHYDRO-3',6',10,11B-TETRAMETHYLSPIRO(9H-BENZO(A)FLUORENE-9,2'(3'H)-FURO(3,2-B)PYRIDIN)-3-YL |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C33H51NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSOOWXRUSUHLOX-PBFVMIKGSA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -3.773 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.548 |
| Compound Name | Cycloposine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 573.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 573.367 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 573.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.408980200000003 |
| Inchi | InChI=1S/C33H51NO7/c1-16-11-25-27(34-14-16)18(3)33(41-25)10-8-21-22-6-5-19-12-20(7-9-32(19,4)24(22)13-23(21)17(33)2)39-31-30(38)29(37)28(36)26(15-35)40-31/h5,16,18,20-22,24-31,34-38H,6-15H2,1-4H3/t16-,18+,20-,21-,22-,24-,25+,26+,27-,28+,29-,30+,31+,32-,33-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)NC1 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all