[(6S,7R)-4-benzoyloxy-6-ethenyl-6-methyl-7-prop-1-en-2-yl-7,8-dihydro-5H-naphthalen-1-yl] benzoate

Details

• Internal ID: 457edb96-184d-445a-aa5a-dccf09bd9428
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: [(6S,7R)-4-benzoyloxy-6-ethenyl-6-methyl-7-prop-1-en-2-yl-7,8-dihydro-5H-naphthalen-1-yl] benzoate
• InChI: InChI=1S/C30H28O4/c1-5-30(4)19-24-23(18-25(30)20(2)3)26(33-28(31)21-12-8-6-9-13-21)16-17-27(24)34-29(32)22-14-10-7-11-15-22/h5-17,25H,1-2,18-19H2,3-4H3/t25-,30-/m1/s1
• InChI Key: OSQJOIHYNLYGDZ-FYBSXPHGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₈O₄
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 6.61
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	-	0.6956	69.56%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7888	78.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9421	94.21%
OATP1B3 inhibitior	+	0.9195	91.95%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9583	95.83%
P-glycoprotein inhibitior	+	0.8944	89.44%
P-glycoprotein substrate	-	0.7473	74.73%
CYP3A4 substrate	+	0.5657	56.57%
CYP2C9 substrate	-	0.8226	82.26%
CYP2D6 substrate	-	0.8278	82.78%
CYP3A4 inhibition	+	0.6467	64.67%
CYP2C9 inhibition	-	0.5156	51.56%
CYP2C19 inhibition	+	0.5310	53.10%
CYP2D6 inhibition	-	0.8686	86.86%
CYP1A2 inhibition	+	0.6563	65.63%
CYP2C8 inhibition	+	0.6184	61.84%
CYP inhibitory promiscuity	+	0.5407	54.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8268	82.68%
Carcinogenicity (trinary)	Non-required	0.5239	52.39%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.8136	81.36%
Skin irritation	-	0.7157	71.57%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7979	79.79%
Micronuclear	-	0.5841	58.41%
Hepatotoxicity	+	0.5072	50.72%
skin sensitisation	-	0.6521	65.21%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.7338	73.38%
Acute Oral Toxicity (c)	III	0.6524	65.24%
Estrogen receptor binding	+	0.7282	72.82%
Androgen receptor binding	+	0.7246	72.46%
Thyroid receptor binding	+	0.5906	59.06%
Glucocorticoid receptor binding	+	0.7711	77.11%
Aromatase binding	-	0.6024	60.24%
PPAR gamma	+	0.6894	68.94%
Honey bee toxicity	-	0.6998	69.98%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
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
CHEMBL1951	P21397	Monoamine oxidase A	98.43%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.90%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.39%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.48%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.70%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.64%	90.17%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	87.92%	89.44%
CHEMBL5028	O14672	ADAM10	85.95%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.54%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	85.33%	91.19%
CHEMBL4267	P37173	TGF-beta receptor type II	83.59%	88.18%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.10%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.07%	96.95%
CHEMBL4208	P20618	Proteasome component C5	80.04%	90.00%

Plants that contains it

• Cordia globifera

Cross-Links

• PubChem: 44140146
• LOTUS: LTS0146137
• wikiData: Q105199238