Colocynthin
PubChem CID: 54584209
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| Compound Synonyms | Colocynthin, 1398-78-3, Coloside A, Elaterinide, Gratiotoxin, Cucurbitacin E-2-O-glucoside, COLOCYNTHINUM, Elaterin, 2-beta-glucopyranoside, alpha-Elaterin 2-D-glucopyranoside, COLOCYNTHIN [MI], EINECS 215-745-9, beta-Glucoside de LA curcurbitaine (E), COLOCYNTHINUM [HPUS], Cueg, CHEBI:68916, DTXSID101014465, 2-O-beta-D-glycopyranosyl-cucurbitacin E, .ALPHA.-ELATERIN 2-D-GLUCOPYRANOSIDE, 2-O-.BETA.-D-GLUCOPYRANOSYLCUCURBITACIN E, 6984R18595, 2-O-b-D-Glucopyranosylcucurbitacin E, [(E,6R)-6-hydroxy-6-[(8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate, 19-Nor-9-beta,10-alpha-lanosta-1,5,23-triene-3,11,22-trione, 2-(beta-D-glucopyranosyloxy)-9-methyl-16-alpha,20,25-trihydroxy-, 25-acetate, 25-(ACETYLOXY)-2-(.BETA.-D-GLUCOPYRANOSYLOXY)-16,20-DIHYDROXY-9-METHYL-19-NORLANOSTA-1,5,23-TRIENE-3,11,22-TRIONE, Cucurbitacin E 2-O-Glucoside (Elaterinide), cucurbitacin E 2-O-beta-D-glucopyranoside, UNII-6984R18595, 2-O-beta-D-glucopyranosylcucurbitacin E, Elaterinide (Colocynthin), CHEMBL1765381, QKEJRKXVLGOJMB-YYBMGDPWSA-N, DTXCID701437053, HY-N13100, MFCD00046215, Elaterinide, >=95% (LC/MS-ELSD), MG157159, 1ST180514, NS00094080, Q27137271, (4R,9beta,16alpha,23E)-2-(beta-D-glucopyranosyloxy)-16,20-dihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate, (9?,10?,16?,23E)-25-(Acetyloxy)-2-(?-D-glucopyranosyloxy)-16,20-dihydroxy-9-methyl-19-norlanosta-1,5,23-triene-3,11,22-trione, Colosi de A, Cucurbitacin E 2-O-b-D-glucopyranoside, Gratiotoxin, 215-745-9, 25-(ACETYLOXY)-2-(BETA-D-GLUCOPYRANOSYLOXY)-16,20-DIHYDROXY-9-METHYL-19-NORLANOSTA-1,5,23-TRIENE-3,11,22-TRIONE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3C4CCCC4CC(C)C3C2CC1CC1CCCCC1 |
| Np Classifier Class | Cucurbitane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OC=C[C@H][C@]C)C=O)C[C@][C@@][C@@H]6CC=C%10CC%14=O))C)C))))))C)C[C@H][C@@H]5[C@]C=O)/C=C/COC=O)C)))C)C)))))O)C)))O))))C)))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2CCC3C4CCCC4CC(O)C3C2CC1OC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(E,6R)-6-hydroxy-6-[(8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H54O13 |
| Scaffold Graph Node Bond Level | O=C1CC2=CCC3C4CCCC4CC(=O)C3C2C=C1OC1CCCCO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKEJRKXVLGOJMB-YYBMGDPWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7368421052631579 |
| Logs | -4.123 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.286 |
| Synonyms | colocynthin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C(C)=O, CC(=O)C(=CC)O[C@@H](C)OC, CC(C)=O, CC=C(C)C, CO, COC(C)=O |
| Compound Name | Colocynthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 718.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.616289400000002 |
| Inchi | InChI=1S/C38H54O13/c1-18(40)51-33(2,3)13-12-25(42)38(9,48)30-21(41)15-35(6)24-11-10-19-20(37(24,8)26(43)16-36(30,35)7)14-22(31(47)34(19,4)5)49-32-29(46)28(45)27(44)23(17-39)50-32/h10,12-14,20-21,23-24,27-30,32,39,41,44-46,48H,11,15-17H2,1-9H3/b13-12+/t20-,21-,23-,24+,27-,28+,29-,30+,32-,35+,36-,37+,38+/m1/s1 |
| Smiles | CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Lanatus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Citrullus Aromatica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9789327275590 - 4. Outgoing r'ship
FOUND_INto/from Citrullus Lanatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrullus Vulgaris (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cucurbita Citrullus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Machilus Gamblei (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Machilus Glaucescens (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Machilus Japonica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Machilus Macrantha (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Machilus Odoratissima (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Machilus Thunbergii (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Machilus Zuihoensis (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Trichosanthes Dioica (Plant) Rel Props:Reference:ISBN:9788172361792