7-oxo-SD8

Details

• Internal ID: 7928c902-10f9-4f59-a630-9ca718b4ffc6
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: [(2R,3R,4R,6R)-3-acetyloxy-2-methyl-6-(2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-4,12(17),13,15-tetraen-14-yl)oxan-4-yl] (2E,4E,6E,8E)-10-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)amino]-10-oxodeca-2,4,6,8-tetraenoate
• SMILES (Canonical): CC1C(C(CC(O1)C2=C(C3=C(C=C2)C(=O)C45C(C3=O)(O4)C(CC6(C5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)C=CC=CC=CC=CC(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)O)OC(=O)C
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C45C(C3=O)(O4)C(CC6(C5(C(=O)C=C(C6)C)O)O)O)O)OC(=O)/C=C/C=C/C=C/C=C/C(=O)NC7=C(C8=C(C(=C(C=C8)O)Cl)OC7=O)O)OC(=O)C
• InChI: InChI=1S/C46H40ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,50,52,55-56,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30?,38-,43?,44?,45?,46?/m1/s1
• InChI Key: TZISEEMOFSALAS-ZCHAMOBGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₄₀ClNO₁₈
• Molecular Weight: 930.30 g/mol
• Exact Mass: 929.1933911 g/mol
• Topological Polar Surface Area (TPSA): 302.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.15
• H-Bond Acceptor: 18
• H-Bond Donor: 7
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8019	80.19%
Caco-2	-	0.8598	85.98%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.3697	36.97%
OATP2B1 inhibitior	-	0.7140	71.40%
OATP1B1 inhibitior	+	0.8082	80.82%
OATP1B3 inhibitior	+	0.9320	93.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9539	95.39%
P-glycoprotein inhibitior	+	0.7486	74.86%
P-glycoprotein substrate	+	0.8149	81.49%
CYP3A4 substrate	+	0.7664	76.64%
CYP2C9 substrate	+	0.6036	60.36%
CYP2D6 substrate	-	0.8649	86.49%
CYP3A4 inhibition	-	0.8789	87.89%
CYP2C9 inhibition	-	0.6992	69.92%
CYP2C19 inhibition	-	0.6664	66.64%
CYP2D6 inhibition	-	0.8884	88.84%
CYP1A2 inhibition	-	0.8089	80.89%
CYP2C8 inhibition	+	0.8224	82.24%
CYP inhibitory promiscuity	-	0.6179	61.79%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8038	80.38%
Carcinogenicity (trinary)	Danger	0.5156	51.56%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9012	90.12%
Skin irritation	-	0.7642	76.42%
Skin corrosion	-	0.9212	92.12%
Ames mutagenesis	+	0.5622	56.22%
Human Ether-a-go-go-Related Gene inhibition	+	0.6742	67.42%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5295	52.95%
skin sensitisation	-	0.8311	83.11%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5575	55.75%
Acute Oral Toxicity (c)	III	0.5366	53.66%
Estrogen receptor binding	+	0.7569	75.69%
Androgen receptor binding	+	0.7904	79.04%
Thyroid receptor binding	+	0.6429	64.29%
Glucocorticoid receptor binding	+	0.6717	67.17%
Aromatase binding	+	0.6456	64.56%
PPAR gamma	+	0.7304	73.04%
Honey bee toxicity	-	0.6503	65.03%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9921	99.21%

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	99.90%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.76%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.87%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.05%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	96.35%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.94%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.61%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.84%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.54%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.42%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.17%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	90.23%	91.19%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.57%	85.30%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.37%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.11%	100.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	87.54%	96.00%
CHEMBL1859	O95180	Voltage-gated T-type calcium channel alpha-1H subunit	87.10%	98.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.96%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.30%	94.00%
CHEMBL2056	P21728	Dopamine D1 receptor	86.00%	91.00%
CHEMBL3401	O75469	Pregnane X receptor	85.61%	94.73%
CHEMBL4530	P00488	Coagulation factor XIII	85.30%	96.00%
CHEMBL4208	P20618	Proteasome component C5	84.48%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.41%	96.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.25%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.11%	91.07%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.03%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.89%	96.90%
CHEMBL2996	Q05655	Protein kinase C delta	81.72%	97.79%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.32%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684642
• LOTUS: LTS0202000
• wikiData: Q104667195