Culpin

Details

• Internal ID: 9ccf8065-aac6-4e77-8a9b-377a6c84f258
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylated hydroquinones
• IUPAC Name: 2-(3-methylbut-2-enyl)-5-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol
• SMILES (Canonical): CC(=CCC1=CC(=C(C=C1O)C#CC(=C)C)O)C
• SMILES (Isomeric): CC(=CCC1=CC(=C(C=C1O)C#CC(=C)C)O)C
• InChI: InChI=1S/C16H18O2/c1-11(2)5-7-13-9-16(18)14(10-15(13)17)8-6-12(3)4/h6,9-10,17-18H,1,8H2,2-4H3
• InChI Key: QMYWKFZKRYCUMA-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₂
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 125213-21-0
• 2-(3-methylbut-2-enyl)-5-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol
• 2-(3-Methyl-2-butenyl)-5-(3-methyl-3-buten-1-ynyl)-1,4-benzenediol
• DTXSID20154711
• RefChem:128774
• DTXCID7077202
• SCHEMBL10392985
• CHEBI:221725
• 2-(3-METHYLBUT-2-EN-1-YL)-5-(3-METHYLBUT-3-EN-1-YN-1-YL)BENZENE-1,4-DIOL

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	-	0.5984	59.84%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7647	76.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9223	92.23%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7880	78.80%
P-glycoprotein inhibitior	-	0.9150	91.50%
P-glycoprotein substrate	-	0.8905	89.05%
CYP3A4 substrate	-	0.6115	61.15%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.7003	70.03%
CYP3A4 inhibition	+	0.8076	80.76%
CYP2C9 inhibition	+	0.6915	69.15%
CYP2C19 inhibition	+	0.8050	80.50%
CYP2D6 inhibition	-	0.7251	72.51%
CYP1A2 inhibition	+	0.7591	75.91%
CYP2C8 inhibition	-	0.8125	81.25%
CYP inhibitory promiscuity	+	0.9109	91.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6652	66.52%
Carcinogenicity (trinary)	Non-required	0.7093	70.93%
Eye corrosion	-	0.8645	86.45%
Eye irritation	+	0.7346	73.46%
Skin irritation	-	0.5953	59.53%
Skin corrosion	+	0.6355	63.55%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6135	61.35%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.8215	82.15%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6454	64.54%
Acute Oral Toxicity (c)	III	0.6726	67.26%
Estrogen receptor binding	+	0.5309	53.09%
Androgen receptor binding	-	0.5538	55.38%
Thyroid receptor binding	+	0.6000	60.00%
Glucocorticoid receptor binding	+	0.6430	64.30%
Aromatase binding	+	0.7326	73.26%
PPAR gamma	+	0.7166	71.66%
Honey bee toxicity	-	0.8786	87.86%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9965	99.65%

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	97.79%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	91.80%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	91.71%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.07%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.92%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.53%	96.09%
CHEMBL1977	P11473	Vitamin D receptor	84.26%	99.43%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.19%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.10%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.52%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 130393
• LOTUS: LTS0143325
• wikiData: Q83022015