6,6-Dimethyl-3-propylbenzo[c]chromen-1-ol

Details

• Internal ID: 6839ce7a-5371-4767-9432-889b7a4aca05
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Dibenzopyrans
• IUPAC Name: 6,6-dimethyl-3-propylbenzo[c]chromen-1-ol
• InChI: InChI=1S/C18H20O2/c1-4-7-12-10-15(19)17-13-8-5-6-9-14(13)18(2,3)20-16(17)11-12/h5-6,8-11,19H,4,7H2,1-3H3
• InChI Key: ZLHQMHUXJUPEHK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₂
• Molecular Weight: 268.30 g/mol
• Exact Mass: 268.146329876 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.64
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	+	0.8960	89.60%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5999	59.99%
OATP2B1 inhibitior	-	0.8611	86.11%
OATP1B1 inhibitior	+	0.8069	80.69%
OATP1B3 inhibitior	+	0.9722	97.22%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5379	53.79%
P-glycoprotein inhibitior	-	0.7209	72.09%
P-glycoprotein substrate	-	0.7538	75.38%
CYP3A4 substrate	+	0.5491	54.91%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	+	0.5444	54.44%
CYP3A4 inhibition	-	0.9102	91.02%
CYP2C9 inhibition	-	0.5085	50.85%
CYP2C19 inhibition	+	0.6188	61.88%
CYP2D6 inhibition	-	0.8293	82.93%
CYP1A2 inhibition	+	0.6526	65.26%
CYP2C8 inhibition	+	0.7493	74.93%
CYP inhibitory promiscuity	+	0.5346	53.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6465	64.65%
Eye corrosion	-	0.9672	96.72%
Eye irritation	+	0.6366	63.66%
Skin irritation	-	0.7966	79.66%
Skin corrosion	-	0.8888	88.88%
Ames mutagenesis	+	0.5346	53.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.7147	71.47%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6378	63.78%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.6539	65.39%
Acute Oral Toxicity (c)	III	0.7080	70.80%
Estrogen receptor binding	+	0.8999	89.99%
Androgen receptor binding	+	0.7361	73.61%
Thyroid receptor binding	+	0.7336	73.36%
Glucocorticoid receptor binding	+	0.7862	78.62%
Aromatase binding	+	0.7263	72.63%
PPAR gamma	+	0.8772	87.72%
Honey bee toxicity	-	0.9393	93.93%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8930	89.30%

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	98.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.64%	98.95%
CHEMBL240	Q12809	HERG	94.12%	89.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.21%	86.33%
CHEMBL4208	P20618	Proteasome component C5	92.69%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.14%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.49%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.99%	95.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.74%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.00%	95.56%
CHEMBL2535	P11166	Glucose transporter	84.55%	98.75%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.05%	96.25%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	83.90%	91.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.66%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.52%	93.65%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.25%	82.69%

Plants that contains it

• Cannabis sativa

Cross-Links

• PubChem: 138478339
• LOTUS: LTS0123597
• wikiData: Q105378896