Resiniferatoxin
PubChem CID: 5702546
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| Compound Synonyms | Resiniferatoxin, Reciniferatoxin, 57444-62-9, Lopain, (+)-resiniferatoxin, Resiniferatoxin [USAN], Mtx-071, RTX, A5O6P1UL4I, MTX-71, RESINIFERATOXIN [INN], CHEBI:8809, RESINIFERATOXIN [WHO-DD], DTXSID00894764, 6,7-Deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-(phenylmethyl)daphnetoxin 20-(3-hydroxy-5-methoxybenzeneacetate), Benzeneacetic acid, 4-hydroxy-3-methoxy-, ((2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazuleno(5,4-e)-1,3-benzodioxol-5-yl)methyl ester, [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate, RTX diterpene, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate, 4-hydroxy-3-methoxy-benzeneacetic acid, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-8,10-dimethyl-11a-(1-methylethenyl)-7-oxo-2-(phenylmethyl)-7H-2,9b-epoxyazuleno[5,4-e]-1,3-benzodioxol-5-yl]methyl ester, [3H]resiniferatoxin, UNII-A5O6P1UL4I, resinferatoxin, Neuroclastin, ((1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo(11.4.1.01,10.02,6.011,15)octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxy-3-methoxyphenyl)acetate, ((1R,2R,6R,10S,11R,15S,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo(11.4.1.01,10.02,6.011,15)octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxy-3-methoxyphenyl)acetate, ((2S,3AR,3BS,6AR,9AR,9BR,10R,11AR)-2-BENZYL-6A-HYDROXY-8,10-DIMETHYL-11A-(PROP-1-EN-2-YL)-7-OXO-3A,6,6A,7,9A,10,11,11A-OCTAHYDRO-3BH-2,9B-EPOXYAZULENO(5,4-E)-1,3-BENZODIOXOL-5-YL)METHYL 2-(4-HYDROXY-3-METHOXYPHENYL)ACETATE, ((2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-3bH-2,9b-epoxyazuleno(4',5':5,6)benzo(1,2-d)(1,3)dioxol-5-yl)methyl (4-hydroxy-3-methoxyphenyl)acetate, [(1R,2R,6R,10S,11R,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate, [(1R,2R,6R,10S,11R,15S,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-Benzyl-6a-hydroxy-8,10-dimethyl-11a-(prop-1-en-2-yl)-7-oxo-3a,6,6a,7,9a,10,11,11a-octahydro-3bH-2,9b-epoxyazuleno[5,4-E]-1,3-benzodioxol-5-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate, Resiniferatoxin(RTX), CHEMBL17976, CHEMBL448382, GTPL2491, GTPL4091, SCHEMBL17792942, DTXCID501324327, HY-N2333, BDBM50052442, EX-A11250, WHO 11485, AKOS024456409, DB06515, NCGC00162396-01, DA-67160, CS-0021288, NS00018632, G12655, Q3277888, (4-Hydroxy-3-methoxy-phenyl)-acetic acid (2R,3S,3aR,5R,5aR,8bR,11aR)-3b-benzyloxy-11a-hydroxy-5a-isopropenyl-2,4-dimethyl-1-oxo-1,3a,3b,4,5,5a,8a,8b,11,11a-decahydro-6,8-dioxa-indeno[5,4-e]azulen-10-ylmethyl ester, [(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate, 13-benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-(1R,2S,6R,10S,11R,13S,15R,17R)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-ylmethyl 2-(4-hydroxy-3-methoxyphenyl)acetate, 13-benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-(1R,2S,6R,10S,11R,15R,17R)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-ylmethyl 2-(4-hydroxy-3-methoxyphenyl)acetate, 13-benzyl-6-hydroxy-15-isopropenyl-4,17-dimethyl-5-oxo-(2S,6R,10S,11R,15R,17R)-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-ylmethyl 2-(4-hydroxy-3-methoxyphenyl)acetate, 637-354-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CC2C(C)CCC2C23CCC4CC(CC5CCCCC5)(CC4C2C1)C3)CC1CCCCC1 |
| Np Classifier Class | Daphnane diterpenoids |
| Deep Smiles | COcccccc6O))))CC=O)OCC=C[C@H][C@H]O[C@]O[C@]6[C@H][C@@]C%11)O)C=O)C=C5)C)))))[C@@H]C[C@@]8O7)C=C)C))))C))))Ccccccc6 |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OCC1CC2C(O)CCC2C23CCC4OC(CC5CCCCC5)(OC4C2C1)O3 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P10636, P25779, P51450, Q96KQ7, P11021 |
| Iupac Name | [(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxy-3-methoxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT51 |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C37H40O9 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OCC1=CC2C3OC4(Cc5ccccc5)OC3CCC2(O4)C2C=CC(=O)C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSDNAKHZNJAGHN-MXTYGGKSSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4594594594594595 |
| Logs | -5.037 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.107 |
| Synonyms | resiniferatoxin |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(C)=CC, CC1=CCCC1=O, CO, COC(C)=O, C[C@@]1(OC)OCCO1, cO, cOC |
| Compound Name | Resiniferatoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 628.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.178395078260871 |
| Inchi | InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)COC(=O)CC6=CC(=C(C=C6)O)OC)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Resinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all