Coralcuparene

Details

• Internal ID: 57eb0aa3-aace-4ca8-98f6-f8c35a190a21
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 3-(2,5-dihydroxy-4-methylphenyl)-4,4-dimethylcyclopent-2-en-1-one
• SMILES (Canonical): CC1=CC(=C(C=C1O)C2=CC(=O)CC2(C)C)O
• SMILES (Isomeric): CC1=CC(=C(C=C1O)C2=CC(=O)CC2(C)C)O
• InChI: InChI=1S/C14H16O3/c1-8-4-13(17)10(6-12(8)16)11-5-9(15)7-14(11,2)3/h4-6,16-17H,7H2,1-3H3
• InChI Key: GTBHBFNWPIAUKN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7856	78.56%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.9137	91.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9018	90.18%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6857	68.57%
P-glycoprotein inhibitior	-	0.9733	97.33%
P-glycoprotein substrate	-	0.9305	93.05%
CYP3A4 substrate	-	0.5166	51.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8096	80.96%
CYP3A4 inhibition	-	0.6014	60.14%
CYP2C9 inhibition	+	0.7273	72.73%
CYP2C19 inhibition	+	0.7848	78.48%
CYP2D6 inhibition	-	0.8722	87.22%
CYP1A2 inhibition	+	0.7771	77.71%
CYP2C8 inhibition	-	0.8899	88.99%
CYP inhibitory promiscuity	+	0.7084	70.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7674	76.74%
Carcinogenicity (trinary)	Non-required	0.5198	51.98%
Eye corrosion	-	0.9579	95.79%
Eye irritation	+	0.8633	86.33%
Skin irritation	-	0.5881	58.81%
Skin corrosion	-	0.8872	88.72%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6962	69.62%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	+	0.7336	73.36%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6617	66.17%
Acute Oral Toxicity (c)	III	0.7157	71.57%
Estrogen receptor binding	-	0.5072	50.72%
Androgen receptor binding	-	0.5151	51.51%
Thyroid receptor binding	-	0.6530	65.30%
Glucocorticoid receptor binding	+	0.6368	63.68%
Aromatase binding	-	0.5656	56.56%
PPAR gamma	-	0.5289	52.89%
Honey bee toxicity	-	0.9372	93.72%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9901	99.01%

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	97.61%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.92%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	95.87%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.58%	98.95%
CHEMBL4208	P20618	Proteasome component C5	89.06%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.20%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.84%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.76%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.17%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589558
• LOTUS: LTS0239392
• wikiData: Q104167458