Basic information
- CAS
58821-95-7- Standard SMILES
C=C(C)C12CC(C)C34OC(Cc5ccccc5)(OC1C3C=C(COC(=O)Cc1ccc(O)cc1)CC1(O)C(=O)C(C)=CC14)O2- InChIKey
WWZMXEIBZCEIFB-UHFFFAOYSA-N- Molecular formula
- C36H38O8
- Average molar mass
- 598.7 g/mol
- Monoisotopic mass
- 598.25666817
Names & identifiers
- Preferred name
- (2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,3b,6,6a,9a,10,11,11a-octahydro-7H-2,9b-epoxyazuleno[5',4':3,4]benzo[1,2-d][1,3]dioxol-5-yl)methyl 2-(4-hydroxyphenyl)acetate
- IUPAC
- (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
- English name
- TINYATOXIN
- Molecular formula
- C36H38O8
- Molecular weight
- 598.68
Names & synonyms
(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)acetateorb1695043SCHEMBL9941913AKOS040754216(2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,3b,6,6a,9a,10,11,11a-octahydro-7H-2,9b-epoxyazuleno[5',4':3,4]benzo[1,2-d][1,3]dioxol-5-yl)methyl 2-(4-hydroxyphenyl)acetateT34885TYXTNXTNXBHXBLTINYATOXINHexabrachion-like protein
Show more names
6,7-Deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-benzyldaphnetoxin 20-(4-hydroxybenzeneacetate)6,7-Deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-(phenylmethyl)-20-(4-hydroxybenzeneacetate)daphnetoxinTNX, 6,7-Deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-(phenylmethyl)-20-(4-hydroxybenzeneacetate)daphnetoxinTinyatoxin,6,7-Deepoxy-6,7-didehydro-5-deoxy-21-dephenyl-21-(phenylmethyl)-20-(4-hydroxybenzeneacetate)daphnetoxin, TNX
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 8
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,270
Physicochemical properties
- Boiling point
- 752.641 · 752.641±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.353 · 1.353±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 9.805 · 9.805±0.15(predicted)
- FDA UNII
- 80 Z1OL0 · WN080Z1OL0
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H319-H335-H315-H332-H312
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36
- RIDADR
- 2811 · UN 2811 6.1/PG 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- UN 2811 6.1/PG 3
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Hazard statements
- H302-H319-H335-H315-H332-H312
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Suppliers8 total
上海钰博生物科技有限公司021-60514606 18321282235 · [email protected]
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
澳培赛生物科技(上海)有限公司13311620378 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
BOC Sciences[email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
DefinitionChEBI: Tinyatoxin is a heteropentacyclic compound found in Euphorbia poissonii with molecular formula C36H38O8. It is an agonist of the transient receptor potential cation channel subfamily V member 1 (TrpV1). It has a role as a plant metabolite, a neurotoxin and a TRPV1 agonist. It is a diterpenoid, an ortho ester, an organic heteropentacyclic compound, an enone, a member of phenols, a carboxylic ester and a tertiary alpha-hydroxy ketone.
Related reactions
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Compound notes
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