(6R,7R)-7-ethenyl-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-diol

Details

• Internal ID: 3871db9f-60b7-4629-bc7f-a3b58dba6621
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (6R,7R)-7-ethenyl-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-diol
• SMILES (Canonical): CC(=C)C1CC2=C(C=CC(=C2CC1(C)C=C)O)O
• SMILES (Isomeric): CC(=C)[C@H]1CC2=C(C=CC(=C2C[C@]1(C)C=C)O)O
• InChI: InChI=1S/C16H20O2/c1-5-16(4)9-12-11(8-13(16)10(2)3)14(17)6-7-15(12)18/h5-7,13,17-18H,1-2,8-9H2,3-4H3/t13-,16+/m1/s1
• InChI Key: HNLMYQMBFUBQON-CJNGLKHVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₂
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.146329876 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

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	-	0.5964	59.64%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6697	66.97%
OATP2B1 inhibitior	-	0.7167	71.67%
OATP1B1 inhibitior	+	0.9302	93.02%
OATP1B3 inhibitior	+	0.9255	92.55%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8985	89.85%
P-glycoprotein inhibitior	-	0.9566	95.66%
P-glycoprotein substrate	-	0.8203	82.03%
CYP3A4 substrate	-	0.5241	52.41%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	+	0.3979	39.79%
CYP3A4 inhibition	+	0.6176	61.76%
CYP2C9 inhibition	+	0.5000	50.00%
CYP2C19 inhibition	+	0.7310	73.10%
CYP2D6 inhibition	-	0.7693	76.93%
CYP1A2 inhibition	+	0.8359	83.59%
CYP2C8 inhibition	-	0.8246	82.46%
CYP inhibitory promiscuity	+	0.7834	78.34%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7324	73.24%
Carcinogenicity (trinary)	Non-required	0.4930	49.30%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.7095	70.95%
Skin irritation	-	0.6358	63.58%
Skin corrosion	-	0.7985	79.85%
Ames mutagenesis	-	0.7637	76.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4457	44.57%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.5867	58.67%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.5971	59.71%
Acute Oral Toxicity (c)	III	0.7206	72.06%
Estrogen receptor binding	-	0.6855	68.55%
Androgen receptor binding	+	0.6050	60.50%
Thyroid receptor binding	+	0.5535	55.35%
Glucocorticoid receptor binding	+	0.7296	72.96%
Aromatase binding	-	0.7265	72.65%
PPAR gamma	+	0.6717	67.17%
Honey bee toxicity	-	0.8701	87.01%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.21%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.16%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.31%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.84%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.78%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.91%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.28%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.48%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.84%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.72%	90.24%

Plants that contains it

• Cordia alliodora
• Cordia fragrantissima

Cross-Links

• PubChem: 163069174
• LOTUS: LTS0275536
• wikiData: Q105030934