Methyl 2-(7-phenylheptyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate

Details

• Internal ID: 35491416-77cb-47a6-acf5-a159dc78c011
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: methyl 2-(7-phenylheptyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate
• InChI: InChI=1S/C28H36O2/c1-30-28(29)24-15-14-20-18-25-21(22-16-17-23(24)26(20)27(22)25)13-9-4-2-3-6-10-19-11-7-5-8-12-19/h5,7-8,11-12,14-17,20-27H,2-4,6,9-10,13,18H2,1H3
• InChI Key: OVQNZDVEWYMACH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₂
• Molecular Weight: 404.60 g/mol
• Exact Mass: 404.271530387 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.23
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

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	-	0.6547	65.47%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Plasma membrane	0.8313	83.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8833	88.33%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6578	65.78%
P-glycoprotein inhibitior	+	0.7520	75.20%
P-glycoprotein substrate	+	0.5486	54.86%
CYP3A4 substrate	+	0.6673	66.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7896	78.96%
CYP3A4 inhibition	-	0.8921	89.21%
CYP2C9 inhibition	-	0.7147	71.47%
CYP2C19 inhibition	+	0.5548	55.48%
CYP2D6 inhibition	-	0.9065	90.65%
CYP1A2 inhibition	+	0.7239	72.39%
CYP2C8 inhibition	+	0.6809	68.09%
CYP inhibitory promiscuity	+	0.5742	57.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7920	79.20%
Carcinogenicity (trinary)	Non-required	0.4639	46.39%
Eye corrosion	-	0.8497	84.97%
Eye irritation	-	0.9307	93.07%
Skin irritation	-	0.7716	77.16%
Skin corrosion	-	0.9813	98.13%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8229	82.29%
Micronuclear	-	0.8517	85.17%
Hepatotoxicity	-	0.5572	55.72%
skin sensitisation	+	0.5411	54.11%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.7561	75.61%
Acute Oral Toxicity (c)	III	0.6685	66.85%
Estrogen receptor binding	+	0.8534	85.34%
Androgen receptor binding	+	0.6627	66.27%
Thyroid receptor binding	-	0.5872	58.72%
Glucocorticoid receptor binding	-	0.4833	48.33%
Aromatase binding	-	0.5688	56.88%
PPAR gamma	-	0.5535	55.35%
Honey bee toxicity	-	0.7283	72.83%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9906	99.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.62%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.57%	99.17%
CHEMBL240	Q12809	HERG	88.24%	89.76%
CHEMBL5028	O14672	ADAM10	83.53%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.92%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.01%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.34%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.25%	95.89%

Plants that contains it

• Beilschmiedia erithrophloia

Cross-Links

• PubChem: 56672660
• LOTUS: LTS0166290
• wikiData: Q105200921