Diaportheone A

Details

• Internal ID: efecadb8-fd55-4f36-90a1-5c0e92ee65db
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (1R)-1,8-dihydroxy-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
• InChI: InChI=1S/C12H10O4/c13-6-2-1-3-8-10(6)12(15)11-7(14)4-5-9(11)16-8/h1-3,7,13-14H,4-5H2/t7-/m1/s1
• InChI Key: MVZRYONJHYTQGJ-SSDOTTSWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₄
• Molecular Weight: 218.20 g/mol
• Exact Mass: 218.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9763	97.63%
Caco-2	-	0.5499	54.99%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7930	79.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9591	95.91%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8571	85.71%
BSEP inhibitior	-	0.9146	91.46%
P-glycoprotein inhibitior	-	0.9664	96.64%
P-glycoprotein substrate	-	0.9226	92.26%
CYP3A4 substrate	-	0.5148	51.48%
CYP2C9 substrate	-	0.5788	57.88%
CYP2D6 substrate	-	0.8002	80.02%
CYP3A4 inhibition	-	0.7505	75.05%
CYP2C9 inhibition	-	0.5510	55.10%
CYP2C19 inhibition	+	0.6509	65.09%
CYP2D6 inhibition	-	0.7334	73.34%
CYP1A2 inhibition	+	0.8692	86.92%
CYP2C8 inhibition	-	0.8006	80.06%
CYP inhibitory promiscuity	-	0.8278	82.78%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5021	50.21%
Eye corrosion	-	0.9885	98.85%
Eye irritation	+	0.6647	66.47%
Skin irritation	-	0.6139	61.39%
Skin corrosion	-	0.9545	95.45%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8576	85.76%
Micronuclear	+	0.5559	55.59%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7802	78.02%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6202	62.02%
Acute Oral Toxicity (c)	I	0.3909	39.09%
Estrogen receptor binding	+	0.7878	78.78%
Androgen receptor binding	+	0.5733	57.33%
Thyroid receptor binding	-	0.5578	55.78%
Glucocorticoid receptor binding	+	0.7030	70.30%
Aromatase binding	-	0.5347	53.47%
PPAR gamma	+	0.9018	90.18%
Honey bee toxicity	-	0.9399	93.99%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	-	0.4037	40.37%

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	97.30%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.85%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.75%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.74%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.93%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.07%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.92%	93.99%
CHEMBL4040	P28482	MAP kinase ERK2	83.84%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.41%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.21%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.97%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.65%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	81.20%	91.49%

Plants that contains it

• Pandanus amaryllifolius

Cross-Links

• PubChem: 162923082
• LOTUS: LTS0148332
• wikiData: Q105173466