Tinyatoxin
PubChem CID: 76972186
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| Compound Synonyms | tinyatoxin, WN080Z1OL0, UNII-WN080Z1OL0, CHEBI:9603, DTXSID40974337, 58821-95-7, Daphnetoxin, 6,7-deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-(phenylmethyl)-, 20-(4-hydroxybenzeneacetate), [(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-hydroxyphenyl)acetate, BENZENEACETIC ACID, 4-HYDROXY-, ((2S,3AR,3BS,6AR,9AS,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-hydroxyphenyl)acetate, ((1R,2S,6R,10S,11R,13R,15R,17R)-13-Benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo(11.4.1.0,.0,.0,)octadeca-3,8-dien-8-yl)methyl 2-(4-hydroxyphenyl)acetic acid, ((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-hydroxyphenyl)acetate, [(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-hydroxyphenyl)acetate, [(1R,2S,6R,10S,11R,13R,15R,17R)-13-Benzyl-6-hydroxy-4,17-dimethyl-5-oxo-15-(prop-1-en-2-yl)-12,14,18-trioxapentacyclo[11.4.1.0,.0,.0,]octadeca-3,8-dien-8-yl]methyl 2-(4-hydroxyphenyl)acetic acid, DTXCID801474068, Q539395, 637-383-4 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| 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-hydroxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C36H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWZMXEIBZCEIFB-ACAXUWNGSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.862 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.345 |
| Compound Name | Tinyatoxin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 598.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.085908581818184 |
| Inchi | InChI=1S/C36H38O8/c1-21(2)34-17-23(4)36-28(32(34)42-35(43-34,44-36)19-25-8-6-5-7-9-25)15-26(18-33(40)29(36)14-22(3)31(33)39)20-41-30(38)16-24-10-12-27(37)13-11-24/h5-15,23,28-29,32,37,40H,1,16-20H2,2-4H3/t23-,28+,29-,32-,33-,34-,35-,36-/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)O)C)O[C@](O3)(O2)CC7=CC=CC=C7)C(=C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients