6,24-Diethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)octacyclo[14.11.1.12,10.03,8.04,26.020,28.022,27.014,29]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22,24,26-tridecaene-9,21-dione

Details

• Internal ID: a1a0215d-763a-4932-a43c-c8f06c2bf5f6
• Taxonomy: Benzenoids > Perylenequinones
• IUPAC Name: 6,24-diethyl-5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)octacyclo[14.11.1.12,10.03,8.04,26.020,28.022,27.014,29]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22,24,26-tridecaene-9,21-dione
• InChI: InChI=1S/C39H26O11/c1-3-13-34(45)30-28-26-24-20(15(41)9-17(43)22(24)38(49)32(28)36(13)47)19(11-5-7-12(40)8-6-11)21-16(42)10-18(44)23-25(21)27(26)29-31(30)35(46)14(4-2)37(48)33(29)39(23)50/h5-10,19,40-48H,3-4H2,1-2H3
• InChI Key: LDCNJPNLJUFYSL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₂₆O₁₁
• Molecular Weight: 670.60 g/mol
• Exact Mass: 670.14751164 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 6.17
• H-Bond Acceptor: 11
• H-Bond Donor: 9
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	-	0.8590	85.90%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8498	84.98%
OATP2B1 inhibitior	+	0.5784	57.84%
OATP1B1 inhibitior	+	0.7954	79.54%
OATP1B3 inhibitior	+	0.8213	82.13%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8569	85.69%
P-glycoprotein inhibitior	+	0.6003	60.03%
P-glycoprotein substrate	-	0.7594	75.94%
CYP3A4 substrate	-	0.5124	51.24%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.7902	79.02%
CYP3A4 inhibition	-	0.8114	81.14%
CYP2C9 inhibition	-	0.5058	50.58%
CYP2C19 inhibition	-	0.5130	51.30%
CYP2D6 inhibition	-	0.8540	85.40%
CYP1A2 inhibition	+	0.5373	53.73%
CYP2C8 inhibition	+	0.6188	61.88%
CYP inhibitory promiscuity	+	0.5184	51.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8196	81.96%
Carcinogenicity (trinary)	Non-required	0.6706	67.06%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.6513	65.13%
Skin irritation	-	0.6921	69.21%
Skin corrosion	-	0.8654	86.54%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8185	81.85%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	-	0.5842	58.42%
skin sensitisation	-	0.7963	79.63%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8429	84.29%
Acute Oral Toxicity (c)	III	0.5285	52.85%
Estrogen receptor binding	+	0.8614	86.14%
Androgen receptor binding	+	0.8340	83.40%
Thyroid receptor binding	+	0.5489	54.89%
Glucocorticoid receptor binding	+	0.7717	77.17%
Aromatase binding	-	0.5430	54.30%
PPAR gamma	+	0.7893	78.93%
Honey bee toxicity	-	0.9343	93.43%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9946	99.46%

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	96.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.65%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.76%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.09%	97.09%
CHEMBL301	P24941	Cyclin-dependent kinase 2	90.00%	91.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.73%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	88.04%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.38%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.13%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21774871
• LOTUS: LTS0023419
• wikiData: Q105150160