Basic information
- CAS
3162-56-9- Standard SMILES
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21- InChIKey
NGPDZEACIWDCKX-WUDKWMPASA-N- Molecular formula
- C15H20O4
- Average molar mass
- 264.32 g/mol
- Monoisotopic mass
- 264.13615911
Overview
Vulgarin is a sesquiterpenoid.
Names & identifiers
- Preferred name
- (3S,3aS,5aR,9R,9aS,9bS)-3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione
- IUPAC
- (3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
- English name
- TAUREMIZINE
- Molecular formula
- C15H20O4
- Molecular weight
- 264.32
Names & synonyms
Vulgarin3162-56-9DTXSID30928884(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo(g)benzofuran-2,6-dione(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g]benzofuran-2,6-dioneRefChem:401503DTXCID601357646(3S,3aS,5aR,9R,9aS,9bS)-3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dioneTauremisinTauremizinBarrelinJudaicin (eudesmane naphthofuran)
Show more names
C09600(3S)-3aβ,5,5a,9,9aβ,9bα-Hexahydro-9β-hydroxy-3,5aα,9-trimethylnaphtho[1,2-b]furan-2,6(3H,4H)-dione(3S)-3aβ,5,5a,9,9aβ,9bα-Hexahydro-9-hydroxy-3β,5aα,9α-trimethylnaphtho[1,2-b]furan-2,6(3H,4H)-dione
JudaicinTAUREMIZINE(3S,3aS,5aR,9R,9aS,9bS)-9-hydroxy-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dioneJudaicin (sesquiterpene)Eudesm-2-en-12-oic acid, 4,6-alpha-dihydroxy-1-oxo-, gamma-lactone, (11S)-3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dioneNaphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S,3aS,5aR,9R,9aS,9bS)-Naphtho(1,2-b)furan-2,6(3H,4H)-dione, 3a,5,5a,9,9a,9b-hexahydro-9-hydroxy-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,5abeta,9alpha,9aalpha,9bbeta))-
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 483
Physicochemical properties
- Melting point
- 240 · 240-243 °C
- Boiling point
- 449.9 · 449.9±45.0 °C(Predicted)
- Density
- 1.2 · 1.200±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 13.15 · 13.15±0.60(Predicted)
- form
- solid
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChI
- 1S/C15H20O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h5,7-9,11-12,18H,4,6H2,1-3H3/t8-,9-,11-,12+,14-,15+/m0/s1
- InChIKey
- NGPDZEACIWDCKX-WUDKWMPASA-N
- SMILES
- C[C@H]1[C@@H]2CC[C@]3(C)[C@@H]([C@H]2OC1=O)[C@](C)(O)C=CC3=O
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 25 · NA.25
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- safety_code
- 45
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H301
- Hazard Classifications
- Acute Tox. 3 Oral
- Precautionary statements
- P264-P270-P301+P310-P405-P501
Chemistry & industry
Applications
UsesVulgarin is a sesquiterpene lactone and is used in traditional Chinese medicine in the treatment of hypertension.
Suppliers3 total
Aladdin Scientific[email protected]
Alfa Chemistry+1-5166625404 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Vulgarin is a sesquiterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…