Desmethyldehydroaltenusin

Details

• Internal ID: 859a23fd-dbb9-4b16-afd3-1baa2d92ecc8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 3,7,9-trihydroxy-4a-methylbenzo[c]chromene-2,6-dione
• SMILES (Canonical): CC12C=C(C(=O)C=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O
• SMILES (Isomeric): CC12C=C(C(=O)C=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O
• InChI: InChI=1S/C14H10O6/c1-14-5-11(18)9(16)4-8(14)7-2-6(15)3-10(17)12(7)13(19)20-14/h2-5,15,17-18H,1H3
• InChI Key: HKBOKSSAYTZITB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₀O₆
• Molecular Weight: 274.22 g/mol
• Exact Mass: 274.04773803 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• CHEMBL611034

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9647	96.47%
Caco-2	+	0.5239	52.39%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6825	68.25%
OATP2B1 inhibitior	-	0.7134	71.34%
OATP1B1 inhibitior	+	0.8589	85.89%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8313	83.13%
P-glycoprotein inhibitior	-	0.9376	93.76%
P-glycoprotein substrate	-	0.8786	87.86%
CYP3A4 substrate	+	0.5787	57.87%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8923	89.23%
CYP3A4 inhibition	-	0.8332	83.32%
CYP2C9 inhibition	+	0.6804	68.04%
CYP2C19 inhibition	-	0.6690	66.90%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	-	0.7155	71.55%
CYP2C8 inhibition	-	0.5711	57.11%
CYP inhibitory promiscuity	+	0.5180	51.80%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9918	99.18%
Carcinogenicity (trinary)	Non-required	0.4244	42.44%
Eye corrosion	-	0.9833	98.33%
Eye irritation	+	0.9577	95.77%
Skin irritation	+	0.5231	52.31%
Skin corrosion	-	0.8834	88.34%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8562	85.62%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6614	66.14%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.8437	84.37%
Acute Oral Toxicity (c)	III	0.4930	49.30%
Estrogen receptor binding	+	0.7994	79.94%
Androgen receptor binding	+	0.6831	68.31%
Thyroid receptor binding	+	0.5494	54.94%
Glucocorticoid receptor binding	+	0.7215	72.15%
Aromatase binding	+	0.5794	57.94%
PPAR gamma	-	0.4914	49.14%
Honey bee toxicity	-	0.9102	91.02%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9712	97.12%

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	98.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.74%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL4208	P20618	Proteasome component C5	91.03%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.94%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.74%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.35%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.53%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.92%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.92%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	82.73%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.19%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14824651
• LOTUS: LTS0059428
• wikiData: Q105029577