(4,5,14-Triacetyloxy-13-methoxy-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl)methyl acetate

Details

• Internal ID: ff11e20f-662a-401b-96c1-16c03ed894ef
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: (4,5,14-triacetyloxy-13-methoxy-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl)methyl acetate
• InChI: InChI=1S/C27H28O9/c1-13(28)33-12-22-17-6-18-8-23(32-5)25(35-15(3)30)10-20(18)27(22)21-11-26(36-16(4)31)24(34-14(2)29)9-19(21)7-17/h8-11,17,22,27H,6-7,12H2,1-5H3
• InChI Key: OGIHSYGRYIKGNT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₈O₉
• Molecular Weight: 496.50 g/mol
• Exact Mass: 496.17333247 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.51
• H-Bond Acceptor: 9
• 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	+	0.9943	99.43%
Caco-2	-	0.5275	52.75%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8424	84.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9023	90.23%
OATP1B3 inhibitior	+	0.9132	91.32%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9665	96.65%
P-glycoprotein inhibitior	+	0.9279	92.79%
P-glycoprotein substrate	-	0.6683	66.83%
CYP3A4 substrate	+	0.5678	56.78%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.7717	77.17%
CYP3A4 inhibition	-	0.5146	51.46%
CYP2C9 inhibition	+	0.6774	67.74%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8963	89.63%
CYP1A2 inhibition	+	0.8572	85.72%
CYP2C8 inhibition	+	0.4691	46.91%
CYP inhibitory promiscuity	+	0.5228	52.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8462	84.62%
Carcinogenicity (trinary)	Non-required	0.6231	62.31%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.9055	90.55%
Skin irritation	-	0.8588	85.88%
Skin corrosion	-	0.9853	98.53%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6641	66.41%
Micronuclear	-	0.6108	61.08%
Hepatotoxicity	+	0.5059	50.59%
skin sensitisation	-	0.8970	89.70%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5836	58.36%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5185	51.85%
Acute Oral Toxicity (c)	III	0.6570	65.70%
Estrogen receptor binding	+	0.8353	83.53%
Androgen receptor binding	+	0.6622	66.22%
Thyroid receptor binding	+	0.5364	53.64%
Glucocorticoid receptor binding	+	0.8994	89.94%
Aromatase binding	-	0.6069	60.69%
PPAR gamma	+	0.6287	62.87%
Honey bee toxicity	-	0.7914	79.14%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5351	53.51%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.55%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.69%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.98%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.71%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.95%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.05%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.81%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.97%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.84%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.93%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.37%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.96%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	83.73%	91.19%

Plants that contains it

• Cunninghamia lanceolata

Cross-Links

• PubChem: 102421883
• LOTUS: LTS0035397
• wikiData: Q105191632