Grayanotoxin I
PubChem CID: 9548612
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| Compound Synonyms | GRAYANOTOXIN I, Asebotoxin, Rhodotoxin, Andromedotoxin, Acetylandromedol, GTX-I, W4E6HC3T2B, CHEBI:5542, Grayanotoxane-3,5,6,10,14,16-hexol 14-acetate, UNII-W4E6HC3T2B, GRAYANOTOXIN I [MI], Rhodotoxine, HSDB 3463, NSC 26711, NSC-26711, 4720-09-6, BRN 2065643, (14R)-3beta,5,6beta,10,16-pentahydroxygrayanotoxan-14-yl acetate, (3beta,6beta,14R)-Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, G-I, Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetate, Andromedol, acetate, Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, (3.beta.,6.beta.,14R)-, Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, (3beta,6beta,14R)-, [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate, 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 12-acetate (2S,3as,4R,4ar,7R,8R,9as,11R,11aR,12R)-, 7,9a-Methano-9aH-cyclopenta(b)heptalene-2,4,8,11,11a,12(1H)-hexol-, dodecahydro-1,1,4,8-tetramethyl-, 12-acetate, (2S,3aS,4aR,7R,8R,9aS,11R,11aR,12R)-, Perhydro-2beta,4alpha,8alpha,11beta,11abeta-pentahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aalphaH-cyclopenta(b)heptalen-12beta-yl acetat, ((1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo(11.2.1.01,10.04,8)hexadecanyl) acetate, 3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyltetracyclo(11.2.1.01,10.04,8)hexadecan-16-yl acetate, 3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecan-16-yl acetate, MEGxp0_001761, SCHEMBL3229044, Grayanotoxin I (Andromedotoxin), CHEMBL3085397, ACon0_000384, ACon1_000099, 7,9a-Methano-9aH-cyclopenta(b)-heptalene-2,4,8,11,11a,12(1H)-hexol, dodecahydro-1,1,4,8-tetramethyl-, 12-acetate (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)-, HY-N8716, AKOS027326735, NCGC00168796-01, NCGC00168796-02, CS-0148966, NS00093891, Grayanotoxane3,5,6,10,14,16hexol 14acetate, Q27106802, (3beta,6beta,14R)-3,5,6,10,16-pentahydroxygrayanotoxan-14-yl acetate, Grayanotoxane-3,5,6,10,14,16-hexol, 14-acetate, (3beta,6beta,14R)-(9CI), 7,9A-METHANO-9AH-CYCLOPENTA(B)HEPTALENE-2,4,8,11,11A,12(1H)- HEXOL-, DODECAHYDRO-1,1,4,8-TETRAMETHYL-, 12-ACETATE, (2S,3AS,4AR,7R,8R,9AS,11R,11AR,12R)-, 7,9aMethano9aHcyclopenta(b)heptalene2,4,8,11,11a,12(1H)hexol, dodecahydro1,1,4,8tetramethyl, 12acetate, (2S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R), Perhydro2beta,4alpha,8alpha,11beta,11abetapentahydroxy1,1,4,8tetramethyl7,9amethano9aalphaHcyclopenta(b)heptalen12betayl acetat |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a., Q9Y6L6, Q9NPD5 |
| Iupac Name | [(1S,3R,4R,6S,8S,9R,10R,13R,14R,16R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NXCYBYJXCJWMRY-VGBBEZPXSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.377 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.374 |
| Compound Name | Grayanotoxin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7948426000000004 |
| Inchi | InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kalmia Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Rhododendron Metternichii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rhododendron Przewalskii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rhododendron Simsii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all