[2-[[(7S)-2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl] acetate

Details

• Internal ID: da4f2039-a81f-4aa2-9b0d-d204b22fcf89
• Taxonomy: Hydrocarbon derivatives > Tropones
• IUPAC Name: [2-[[(7S)-2-acetyloxy-1,3,10-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl] acetate
• SMILES (Canonical): CC(=O)OCC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC(=O)C)OC
• SMILES (Isomeric): CC(=O)OCC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC(=O)C)OC
• InChI: InChI=1S/C25H27NO9/c1-13(27)34-12-22(30)26-18-8-6-15-10-21(32-4)24(35-14(2)28)25(33-5)23(15)16-7-9-20(31-3)19(29)11-17(16)18/h7,9-11,18H,6,8,12H2,1-5H3,(H,26,30)/t18-/m0/s1
• InChI Key: QVBYIIBWPDINIH-SFHVURJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₇NO₉
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.16858144 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 2.33
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9837	98.37%
Caco-2	-	0.5920	59.20%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4540	45.40%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9836	98.36%
P-glycoprotein inhibitior	+	0.8724	87.24%
P-glycoprotein substrate	+	0.9257	92.57%
CYP3A4 substrate	+	0.7255	72.55%
CYP2C9 substrate	-	0.8337	83.37%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.6578	65.78%
CYP2C9 inhibition	-	0.8423	84.23%
CYP2C19 inhibition	-	0.6261	62.61%
CYP2D6 inhibition	-	0.9446	94.46%
CYP1A2 inhibition	+	0.5418	54.18%
CYP2C8 inhibition	+	0.9384	93.84%
CYP inhibitory promiscuity	-	0.6969	69.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7383	73.83%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9401	94.01%
Skin irritation	-	0.8153	81.53%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7817	78.17%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.6252	62.52%
skin sensitisation	-	0.9101	91.01%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5548	55.48%
Acute Oral Toxicity (c)	III	0.6796	67.96%
Estrogen receptor binding	+	0.7478	74.78%
Androgen receptor binding	+	0.8418	84.18%
Thyroid receptor binding	+	0.6359	63.59%
Glucocorticoid receptor binding	+	0.8807	88.07%
Aromatase binding	-	0.6332	63.32%
PPAR gamma	+	0.5861	58.61%
Honey bee toxicity	-	0.8650	86.50%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8883	88.83%

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	98.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.82%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.66%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.64%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.54%	99.17%
CHEMBL2535	P11166	Glucose transporter	92.52%	98.75%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	90.81%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.17%	90.71%
CHEMBL1075317	P61964	WD repeat-containing protein 5	89.61%	96.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.36%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.35%	95.89%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.82%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.56%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.34%	95.89%
CHEMBL217	P14416	Dopamine D2 receptor	85.23%	95.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.78%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	84.60%	91.19%
CHEMBL2056	P21728	Dopamine D1 receptor	84.21%	91.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.17%	92.62%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.86%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.19%	94.45%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	82.06%	92.38%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.28%	96.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.42%	94.33%

Plants that contains it

• Colchicum autumnale

Cross-Links

• PubChem: 162892291
• LOTUS: LTS0165920
• wikiData: Q105228554