Altersolanol D

Details

• Internal ID: e5a0c05b-31cd-430d-8575-523e38531fc4
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: (1S,2R,3S,4R)-1,2,3,4,6-pentahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
• InChI: InChI=1S/C16H16O8/c1-16(23)14(21)10-9(13(20)15(16)22)12(19)8-6(11(10)18)3-5(17)4-7(8)24-2/h3-4,13-15,17,20-23H,1-2H3/t13-,14+,15+,16-/m0/s1
• InChI Key: MJWABJMLXRFZIX-JJXSEGSLSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₈
• Molecular Weight: 336.29 g/mol
• Exact Mass: 336.08451746 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -1.08
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

• CHEMBL3125425

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	-	0.7375	73.75%
Blood Brain Barrier	-	0.6879	68.79%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7400	74.00%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.9153	91.53%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	-	0.8133	81.33%
P-glycoprotein inhibitior	-	0.8651	86.51%
P-glycoprotein substrate	-	0.8077	80.77%
CYP3A4 substrate	+	0.5894	58.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8252	82.52%
CYP3A4 inhibition	-	0.7114	71.14%
CYP2C9 inhibition	+	0.5827	58.27%
CYP2C19 inhibition	-	0.6613	66.13%
CYP2D6 inhibition	-	0.7897	78.97%
CYP1A2 inhibition	+	0.6929	69.29%
CYP2C8 inhibition	-	0.6817	68.17%
CYP inhibitory promiscuity	+	0.5595	55.95%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9197	91.97%
Carcinogenicity (trinary)	Non-required	0.5583	55.83%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.8155	81.55%
Skin irritation	-	0.6028	60.28%
Skin corrosion	-	0.8849	88.49%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6972	69.72%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6494	64.94%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.7898	78.98%
Acute Oral Toxicity (c)	III	0.5348	53.48%
Estrogen receptor binding	+	0.8644	86.44%
Androgen receptor binding	+	0.6776	67.76%
Thyroid receptor binding	-	0.5410	54.10%
Glucocorticoid receptor binding	+	0.7876	78.76%
Aromatase binding	+	0.5506	55.06%
PPAR gamma	+	0.6889	68.89%
Honey bee toxicity	-	0.8024	80.24%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5849	58.49%
Fish aquatic toxicity	+	0.9861	98.61%

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	95.50%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.99%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.76%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.00%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.95%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.29%	89.00%
CHEMBL4208	P20618	Proteasome component C5	85.65%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.36%	99.23%
CHEMBL2535	P11166	Glucose transporter	82.87%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.64%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.41%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	81.22%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76336271
• LOTUS: LTS0272140
• wikiData: Q77495295