CID 15594586

Details

• Internal ID: a042bd98-0b26-4117-9476-a6d78b6f5148
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: [(2S,3S,4S,6R)-6-[2-[(E)-but-2-en-2-yl]-8-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxonaphtho[2,3-h]chromen-10-yl]-4-(dimethylamino)-2,4-dimethyloxan-3-yl] acetate
• SMILES (Canonical): CC=C(C)C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=C(C=C4C5CC(C(C(O5)C)O)N(C)C)C6CC(C(C(O6)C)OC(=O)C)(C)N(C)C)O
• SMILES (Isomeric): C/C=C(\C)/C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=C(C=C4[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)N(C)C)[C@H]6C[C@]([C@@H]([C@@H](O6)C)OC(=O)C)(C)N(C)C)O
• InChI: InChI=1S/C41H50N2O10/c1-12-18(2)28-16-27(45)31-19(3)13-25-33(39(31)53-28)38(49)34-32(37(25)48)23(29-15-26(42(8)9)35(46)20(4)50-29)14-24(36(34)47)30-17-41(7,43(10)11)40(21(5)51-30)52-22(6)44/h12-14,16,20-21,26,29-30,35,40,46-47H,15,17H2,1-11H3/b18-12+/t20-,21+,26-,29-,30-,35-,40-,41+/m1/s1
• InChI Key: FGTVZROOHPSJNZ-IFYVSTMCSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₀N₂O₁₀
• Molecular Weight: 730.80 g/mol
• Exact Mass: 730.34654580 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.25
• H-Bond Acceptor: 12
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9145	91.45%
Caco-2	-	0.8347	83.47%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4705	47.05%
OATP2B1 inhibitior	-	0.5613	56.13%
OATP1B1 inhibitior	+	0.8145	81.45%
OATP1B3 inhibitior	+	0.9185	91.85%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9559	95.59%
P-glycoprotein inhibitior	+	0.8094	80.94%
P-glycoprotein substrate	+	0.8925	89.25%
CYP3A4 substrate	+	0.7234	72.34%
CYP2C9 substrate	+	0.8098	80.98%
CYP2D6 substrate	-	0.7911	79.11%
CYP3A4 inhibition	-	0.8503	85.03%
CYP2C9 inhibition	-	0.7625	76.25%
CYP2C19 inhibition	-	0.7709	77.09%
CYP2D6 inhibition	-	0.8212	82.12%
CYP1A2 inhibition	-	0.6665	66.65%
CYP2C8 inhibition	+	0.6601	66.01%
CYP inhibitory promiscuity	-	0.7433	74.33%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4728	47.28%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9158	91.58%
Skin irritation	-	0.7809	78.09%
Skin corrosion	-	0.9256	92.56%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5289	52.89%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.5784	57.84%
skin sensitisation	-	0.8706	87.06%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7691	76.91%
Acute Oral Toxicity (c)	III	0.5881	58.81%
Estrogen receptor binding	+	0.8277	82.77%
Androgen receptor binding	+	0.7375	73.75%
Thyroid receptor binding	+	0.5443	54.43%
Glucocorticoid receptor binding	+	0.8353	83.53%
Aromatase binding	+	0.7073	70.73%
PPAR gamma	+	0.7974	79.74%
Honey bee toxicity	-	0.6553	65.53%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9815	98.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.56%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	99.01%	89.00%
CHEMBL2581	P07339	Cathepsin D	98.32%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.78%	89.34%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.81%	95.64%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.77%	96.21%
CHEMBL4040	P28482	MAP kinase ERK2	93.10%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.76%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.90%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.82%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.48%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.62%	95.89%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.37%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.50%	99.23%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	88.36%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.36%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.59%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.98%	95.56%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.75%	85.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.37%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.89%	97.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.08%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.62%	91.19%
CHEMBL2535	P11166	Glucose transporter	82.62%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	82.30%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.29%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.10%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.06%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.88%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.32%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.38%	99.15%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.00%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15594586
• LOTUS: LTS0269413
• wikiData: Q77509245