Marrubenol

Details

• Internal ID: 3d231897-4a76-44a3-b10a-f2fe7520c333
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (1R,3R,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
• SMILES (Canonical): CC1CC(C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)CO)O
• SMILES (Isomeric): C[C@@H]1C[C@H]([C@H]2[C@@](CCC[C@@]2([C@]1(CCC3=COC=C3)O)C)(C)CO)O
• 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
• InChI Key: NZMHIKFTAXRIDL-FQFOHHTNSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 73.80 Ų
• XlogP: 3.00

Synonyms

• 560-58-7
• CHEMBL389065
• SCHEMBL4450048
• DTXSID201318381
• LS-192113
• (1R,3R,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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.90%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.58%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	94.94%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.71%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.05%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.24%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.02%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.95%	90.24%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.87%	96.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.09%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.94%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.69%	95.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.22%	93.00%

Plants that contains it

• Abies veitchii
• Ainsliaea macrocephala
• Boronia ternata
• Buxus microphylla
• Buxus sempervirens
• Casearia membranacea
• Cephalaria ambrosioides
• Chamaecytisus ratisbonensis
• Cinnamomum kotoense
• Colchicum robustum
• Conospermum teretifolium
• Dicoma anomala
• Epidendrum rigidum
• Galeopsis tetrahit
• Luculia pinceana
• Marrubium vulgare
• Nepeta cataria
• Pinus mugo
• Pityrogramma ebenea
• Strychnos camptoneura
• Vellozia nivea
• Zanthoxylum ailanthoides

Cross-Links

• PubChem: 10449689
• NPASS: NPC67003
• ChEMBL: CHEMBL389065
• LOTUS: LTS0266789
• wikiData: Q105188279