Coprinol

Details

• Internal ID: 898c98e8-41e0-424e-ab1a-31368be75347
• Taxonomy: Benzenoids > Indanes
• IUPAC Name: 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-1,3-dihydroinden-4-ol
• SMILES (Canonical): CC1=C2CC(CC2=C(C(=C1CCO)C)O)(C)C
• SMILES (Isomeric): CC1=C2CC(CC2=C(C(=C1CCO)C)O)(C)C
• InChI: InChI=1S/C15H22O2/c1-9-11(5-6-16)10(2)14(17)13-8-15(3,4)7-12(9)13/h16-17H,5-8H2,1-4H3
• InChI Key: GCMUHPCLXBXQDH-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• UNII-B82T7PI9DE
• B82T7PI9DE
• 1197922-03-4
• 1H-Indene-5-ethanol, 2,3-dihydro-7-hydroxy-2,2,4,6-tetramethyl-
• Compound 2 - coprinol
• SCHEMBL4090100
• CHEMBL1075969
• DTXSID601028194
• LMPR0103610001
• Q15410922

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9381	93.81%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7426	74.26%
OATP2B1 inhibitior	-	0.8450	84.50%
OATP1B1 inhibitior	+	0.8415	84.15%
OATP1B3 inhibitior	+	0.8280	82.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8042	80.42%
BSEP inhibitior	-	0.8432	84.32%
P-glycoprotein inhibitior	-	0.8982	89.82%
P-glycoprotein substrate	-	0.8311	83.11%
CYP3A4 substrate	-	0.5127	51.27%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	+	0.3802	38.02%
CYP3A4 inhibition	-	0.7512	75.12%
CYP2C9 inhibition	-	0.8673	86.73%
CYP2C19 inhibition	-	0.8774	87.74%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	+	0.8335	83.35%
CYP2C8 inhibition	-	0.7497	74.97%
CYP inhibitory promiscuity	-	0.7467	74.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.6556	65.56%
Eye corrosion	-	0.9837	98.37%
Eye irritation	+	0.9890	98.90%
Skin irritation	-	0.6915	69.15%
Skin corrosion	-	0.9637	96.37%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5093	50.93%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.6698	66.98%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.5954	59.54%
Acute Oral Toxicity (c)	III	0.7986	79.86%
Estrogen receptor binding	-	0.7009	70.09%
Androgen receptor binding	-	0.5091	50.91%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5217	52.17%
Aromatase binding	-	0.7779	77.79%
PPAR gamma	-	0.6095	60.95%
Honey bee toxicity	-	0.9475	94.75%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9630	96.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	95.29%	89.76%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.05%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	82.90%	94.75%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.18%	83.57%

Plants that contains it

• Cibotium barometz
• Hypolepis punctata

Cross-Links

• PubChem: 42608175
• NPASS: NPC164068
• LOTUS: LTS0001863
• wikiData: Q15410922