Comosusol A

Details

• Internal ID: 2231dbd9-6a4a-43c6-a79f-00aea00069ed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: 2-[(Z)-3-hydroxy-3-methylbut-1-enyl]-6-(3-methylbut-2-enyl)benzene-1,4-diol
• InChI: InChI=1S/C16H22O3/c1-11(2)5-6-12-9-14(17)10-13(15(12)18)7-8-16(3,4)19/h5,7-10,17-19H,6H2,1-4H3/b8-7-
• InChI Key: NJQQRKVXFYIZIH-FPLPWBNLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.39
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEBI:67920
• CHEMBL1773905
• Q27136394

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.6504	65.04%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8379	83.79%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8274	82.74%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4616	46.16%
P-glycoprotein inhibitior	-	0.9165	91.65%
P-glycoprotein substrate	-	0.8599	85.99%
CYP3A4 substrate	-	0.5421	54.21%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.7200	72.00%
CYP3A4 inhibition	+	0.5522	55.22%
CYP2C9 inhibition	+	0.7870	78.70%
CYP2C19 inhibition	+	0.8396	83.96%
CYP2D6 inhibition	-	0.8204	82.04%
CYP1A2 inhibition	+	0.5116	51.16%
CYP2C8 inhibition	-	0.6540	65.40%
CYP inhibitory promiscuity	+	0.8691	86.91%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7175	71.75%
Carcinogenicity (trinary)	Non-required	0.6792	67.92%
Eye corrosion	-	0.9152	91.52%
Eye irritation	+	0.9059	90.59%
Skin irritation	-	0.5179	51.79%
Skin corrosion	-	0.5178	51.78%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5258	52.58%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	+	0.7890	78.90%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5541	55.41%
Acute Oral Toxicity (c)	III	0.7863	78.63%
Estrogen receptor binding	+	0.8601	86.01%
Androgen receptor binding	-	0.4949	49.49%
Thyroid receptor binding	+	0.7213	72.13%
Glucocorticoid receptor binding	+	0.7668	76.68%
Aromatase binding	+	0.7714	77.14%
PPAR gamma	+	0.8576	85.76%
Honey bee toxicity	-	0.8951	89.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9927	99.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.83%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.65%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.86%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.43%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.89%	99.17%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.30%	90.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.70%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	82.28%	99.43%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.18%	96.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.16%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 52952526
• LOTUS: LTS0220059
• wikiData: Q27136394