[2-(Dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-1,2,3,4-tetrahydrocyclopenta[a]inden-1-yl] acetate

Details

• Internal ID: 4e64b2a8-74b8-4baa-99ef-465715dd830a
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: [2-(dimethylcarbamoyl)-8b-hydroxy-3a-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-3-phenyl-1,2,3,4-tetrahydrocyclopenta[a]inden-1-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(C(C2(C1(C3=C(C2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5)C(=O)N(C)C
• SMILES (Isomeric): CC(=O)OC1C(C(C2(C1(C3=C(C2)C=C(C=C3OC)OC)O)C4=CC(=C(C=C4)OC)O)C5=CC=CC=C5)C(=O)N(C)C
• InChI: InChI=1S/C32H35NO8/c1-18(34)41-29-26(30(36)33(2)3)28(19-10-8-7-9-11-19)31(21-12-13-24(39-5)23(35)15-21)17-20-14-22(38-4)16-25(40-6)27(20)32(29,31)37/h7-16,26,28-29,35,37H,17H2,1-6H3
• InChI Key: QLGZRYAIVAWYFO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₅NO₈
• Molecular Weight: 561.60 g/mol
• Exact Mass: 561.23626707 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.53
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9066	90.66%
Caco-2	-	0.5948	59.48%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7821	78.21%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8990	89.90%
OATP1B3 inhibitior	+	0.9107	91.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9045	90.45%
P-glycoprotein inhibitior	+	0.8667	86.67%
P-glycoprotein substrate	-	0.5170	51.70%
CYP3A4 substrate	+	0.6849	68.49%
CYP2C9 substrate	+	0.6037	60.37%
CYP2D6 substrate	-	0.8026	80.26%
CYP3A4 inhibition	-	0.8453	84.53%
CYP2C9 inhibition	-	0.7273	72.73%
CYP2C19 inhibition	-	0.7707	77.07%
CYP2D6 inhibition	-	0.8921	89.21%
CYP1A2 inhibition	-	0.6554	65.54%
CYP2C8 inhibition	+	0.6421	64.21%
CYP inhibitory promiscuity	-	0.7596	75.96%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9131	91.31%
Carcinogenicity (trinary)	Non-required	0.5264	52.64%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8715	87.15%
Skin irritation	-	0.8166	81.66%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5585	55.85%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.9144	91.44%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.5392	53.92%
Acute Oral Toxicity (c)	III	0.5630	56.30%
Estrogen receptor binding	+	0.7375	73.75%
Androgen receptor binding	+	0.7581	75.81%
Thyroid receptor binding	+	0.5922	59.22%
Glucocorticoid receptor binding	+	0.7445	74.45%
Aromatase binding	-	0.5408	54.08%
PPAR gamma	+	0.6828	68.28%
Honey bee toxicity	-	0.7416	74.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6449	64.49%
Fish aquatic toxicity	+	0.9790	97.90%

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	99.04%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.36%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.67%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	94.58%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.54%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.97%	97.14%
CHEMBL240	Q12809	HERG	88.16%	89.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.26%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.17%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.98%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.79%	94.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.18%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.08%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.81%	89.00%
CHEMBL2535	P11166	Glucose transporter	83.62%	98.75%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.37%	85.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.44%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.33%	93.99%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.87%	100.00%
CHEMBL5028	O14672	ADAM10	81.26%	97.50%
CHEMBL2056	P21728	Dopamine D1 receptor	80.75%	91.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.55%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.34%	97.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.02%	99.15%

Plants that contains it

• Aglaia odorata

Cross-Links

• PubChem: 162940514
• LOTUS: LTS0267723
• wikiData: Q105223580