2,4,5-Trihydroxy-7-propyl-1-[2,4,5-trihydroxy-7-(1-hydroxypropyl)-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione

Details

• Internal ID: b4ed04a6-161f-4767-a271-29ba19b15160
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 2,4,5-trihydroxy-7-propyl-1-[2,4,5-trihydroxy-7-(1-hydroxypropyl)-9,10-dioxoanthracen-1-yl]anthracene-9,10-dione
• InChI: InChI=1S/C34H26O11/c1-3-5-12-6-14-23(17(36)7-12)33(44)27-21(40)10-19(38)25(29(27)31(14)42)26-20(39)11-22(41)28-30(26)32(43)15-8-13(16(35)4-2)9-18(37)24(15)34(28)45/h6-11,16,35-41H,3-5H2,1-2H3
• InChI Key: SJNAXVGHPDNUKR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆O₁₁
• Molecular Weight: 610.60 g/mol
• Exact Mass: 610.14751164 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 4.53
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9719	97.19%
Caco-2	-	0.8920	89.20%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8218	82.18%
OATP2B1 inhibitior	+	0.5757	57.57%
OATP1B1 inhibitior	+	0.8807	88.07%
OATP1B3 inhibitior	+	0.9347	93.47%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8612	86.12%
P-glycoprotein inhibitior	+	0.6500	65.00%
P-glycoprotein substrate	-	0.7047	70.47%
CYP3A4 substrate	-	0.5078	50.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7712	77.12%
CYP3A4 inhibition	-	0.5406	54.06%
CYP2C9 inhibition	-	0.5368	53.68%
CYP2C19 inhibition	-	0.7306	73.06%
CYP2D6 inhibition	-	0.7808	78.08%
CYP1A2 inhibition	+	0.6744	67.44%
CYP2C8 inhibition	-	0.7818	78.18%
CYP inhibitory promiscuity	-	0.5684	56.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8622	86.22%
Carcinogenicity (trinary)	Non-required	0.6582	65.82%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.8234	82.34%
Skin irritation	-	0.7343	73.43%
Skin corrosion	-	0.8388	83.88%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8471	84.71%
Micronuclear	-	0.5641	56.41%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8538	85.38%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6650	66.50%
Acute Oral Toxicity (c)	III	0.6220	62.20%
Estrogen receptor binding	+	0.8150	81.50%
Androgen receptor binding	+	0.5705	57.05%
Thyroid receptor binding	-	0.5283	52.83%
Glucocorticoid receptor binding	+	0.7075	70.75%
Aromatase binding	-	0.5582	55.82%
PPAR gamma	+	0.7189	71.89%
Honey bee toxicity	-	0.8943	89.43%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9857	98.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.82%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.61%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.11%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.05%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.52%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.80%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.30%	99.17%
CHEMBL4208	P20618	Proteasome component C5	83.20%	90.00%
CHEMBL2535	P11166	Glucose transporter	83.12%	98.75%
CHEMBL255	P29275	Adenosine A2b receptor	83.04%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23425546
• LOTUS: LTS0032398
• wikiData: Q105254428