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(Q105188279)
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Marrubenol
chemical compound
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Statements
instance of
type of chemical entity
0 references
subclass of
1-[2-(furan-3-yl)ethyl]-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-2H-naphthalene-1,4-diol
1 reference
based on heuristic
inferred from SMILES
mass
336.230059504
dalton
1 reference
based on heuristic
inferred from SMILES
stereoisomer of
(1R,3S,4R,4aS,8S,8aS)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
(1R,3R,4R,4aS,8S,8aR)-4-[2-(furan-3-yl)ethyl]-8-(hydroxymethyl)-3,4a,8-trimethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalene-1,4-diol
2 references
based on heuristic
inferred from InChIKey
based on heuristic
inferred from InChI
chemical formula
C₂₀H₃₂O₄
0 references
canonical SMILES
OCC1(C)CCCC2(C)C1C(O)CC(C)C2(O)CCC3=COC=C3
0 references
isomeric SMILES
C[C@@H]1C[C@@H](O)[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCc1ccoc1
0 references
found in taxon
Marrubium vulgare
5 references
stated in
The vasorelaxant activity of marrubenol and marrubiin from Marrubium vulgare
stated in
Characterisation of marrubenol, a diterpene extracted from Marrubium vulgare, as an L-type calcium channel blocker
stated in
The vasorelaxant activity of marrubenol and marrubiin from Marrubium vulgare
stated in
The vasorelaxant activity of marrubenol and marrubiin from Marrubium vulgare
stated in
The vasorelaxant activity of marrubenol and marrubiin from Marrubium vulgare
Identifiers
InChI
InChI=1S/C20H32O4/c1-14-11-16(22)17-18(2,13-21)7-4-8-19(17,3)20(14,23)9-5-15-6-10-24-12-15/h6,10,12,14,16-17,21-23H,4-5,7-9,11,13H2,1-3H3/t14-,16-,17+,18-,19+,20-/m1/s1
0 references
InChIKey
NZMHIKFTAXRIDL-FQFOHHTNSA-N
0 references
CAS Registry Number
560-58-7
1 reference
stated in
CAS (formerly Chemical Abstracts Service)
retrieved
25 January 2022
PubChem CID
10449689
2 references
stated in
PubChem
retrieved
17 September 2022
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
NZMHIKFTAXRIDL-FQFOHHTNSA-N
SureChEMBL ID
SCHEMBL4450048
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
NZMHIKFTAXRIDL-FQFOHHTNSA-N
UniChem compound ID
37250
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID201318381
1 reference
matched by identifier from
InChIKey
InChIKey
NZMHIKFTAXRIDL-FQFOHHTNSA-N
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