Strobilol M

Details

• Internal ID: 81f62c0b-1d50-48db-861c-4a329a5ef6ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (2R,4R)-1-(3-hydroxyprop-1-en-2-yl)-4,7-dimethyl-3,4-dihydro-2H-naphthalene-1,2-diol
• InChI: InChI=1S/C15H20O3/c1-9-4-5-12-10(2)7-14(17)15(18,11(3)8-16)13(12)6-9/h4-6,10,14,16-18H,3,7-8H2,1-2H3/t10-,14-,15?/m1/s1
• InChI Key: UQLMAIUYSBCDSH-GLMBYMHISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• (2R,4R)-1-(3-hydroxyprop-1-en-2-yl)-4,7-dimethyl-3,4-dihydro-2H-naphthalene-1,2-diol
• RefChem:186036
• CHEBI:212659

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9741	97.41%
Caco-2	-	0.6165	61.65%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6181	61.81%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.9407	94.07%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8838	88.38%
BSEP inhibitior	-	0.8872	88.72%
P-glycoprotein inhibitior	-	0.9471	94.71%
P-glycoprotein substrate	+	0.5270	52.70%
CYP3A4 substrate	+	0.5499	54.99%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.7044	70.44%
CYP3A4 inhibition	-	0.8000	80.00%
CYP2C9 inhibition	-	0.6984	69.84%
CYP2C19 inhibition	-	0.5485	54.85%
CYP2D6 inhibition	-	0.8386	83.86%
CYP1A2 inhibition	-	0.5194	51.94%
CYP2C8 inhibition	-	0.7788	77.88%
CYP inhibitory promiscuity	-	0.7186	71.86%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6682	66.82%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8768	87.68%
Skin irritation	-	0.7604	76.04%
Skin corrosion	-	0.9205	92.05%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6764	67.64%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5703	57.03%
skin sensitisation	-	0.6812	68.12%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7364	73.64%
Acute Oral Toxicity (c)	III	0.5916	59.16%
Estrogen receptor binding	-	0.6947	69.47%
Androgen receptor binding	+	0.5463	54.63%
Thyroid receptor binding	+	0.6085	60.85%
Glucocorticoid receptor binding	-	0.5325	53.25%
Aromatase binding	-	0.6496	64.96%
PPAR gamma	-	0.5185	51.85%
Honey bee toxicity	-	0.9455	94.55%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9735	97.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.65%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.23%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.23%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.64%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.09%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.72%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.61%	86.33%
CHEMBL4581	P52732	Kinesin-like protein 1	85.29%	93.18%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.29%	96.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.90%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.66%	95.89%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	81.48%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.54%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588392
• LOTUS: LTS0157984
• wikiData: Q105277323