(10R)-1-hydroxy-10-[(9S)-5-hydroxy-2,4-dimethoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-6,8-dimethoxy-3-methyl-10H-anthracen-9-one

Details

• Internal ID: b26a2b46-68be-46ab-b759-b3dceade13c4
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (10R)-1-hydroxy-10-[(9S)-5-hydroxy-2,4-dimethoxy-7-methyl-10-oxo-9H-anthracen-9-yl]-6,8-dimethoxy-3-methyl-10H-anthracen-9-one
• InChI: InChI=1S/C34H30O8/c1-15-7-19-27(21-11-17(39-3)13-25(41-5)31(21)33(37)29(19)23(35)9-15)28-20-8-16(2)10-24(36)30(20)34(38)32-22(28)12-18(40-4)14-26(32)42-6/h7-14,27-28,35-36H,1-6H3/t27-,28+
• InChI Key: LIZAXDZGERGFKW-HNRBIFIRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₀O₈
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.19406791 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 5.80
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.5257	52.57%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.9113	91.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.8341	83.41%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.8679	86.79%
P-glycoprotein inhibitior	+	0.7928	79.28%
P-glycoprotein substrate	-	0.9447	94.47%
CYP3A4 substrate	+	0.5117	51.17%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8001	80.01%
CYP3A4 inhibition	-	0.8072	80.72%
CYP2C9 inhibition	-	0.6810	68.10%
CYP2C19 inhibition	-	0.7951	79.51%
CYP2D6 inhibition	-	0.8248	82.48%
CYP1A2 inhibition	+	0.8617	86.17%
CYP2C8 inhibition	-	0.5814	58.14%
CYP inhibitory promiscuity	-	0.5990	59.90%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7729	77.29%
Carcinogenicity (trinary)	Non-required	0.5466	54.66%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.6807	68.07%
Skin irritation	-	0.7703	77.03%
Skin corrosion	-	0.9771	97.71%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6724	67.24%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.9707	97.07%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.7089	70.89%
Acute Oral Toxicity (c)	II	0.6321	63.21%
Estrogen receptor binding	+	0.7250	72.50%
Androgen receptor binding	+	0.7057	70.57%
Thyroid receptor binding	+	0.5920	59.20%
Glucocorticoid receptor binding	+	0.6652	66.52%
Aromatase binding	-	0.6063	60.63%
PPAR gamma	+	0.7654	76.54%
Honey bee toxicity	-	0.8859	88.59%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9789	97.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.51%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.08%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.09%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.77%	96.09%
CHEMBL4208	P20618	Proteasome component C5	87.53%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.35%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.31%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.25%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.88%	99.23%
CHEMBL2581	P07339	Cathepsin D	86.60%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.42%	92.94%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.52%	96.09%
CHEMBL2535	P11166	Glucose transporter	82.02%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	81.33%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163050500
• LOTUS: LTS0137209
• wikiData: Q105152439