Agn-PC-0jrhvn

Details

• Internal ID: efa799c8-8c0c-4591-8889-f903abc69b24
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 5,17-dihydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.05,19.013,18]nonadec-14-ene-4,9,16-trione
• InChI: InChI=1S/C20H24O7/c1-8-4-12(21)15(23)18(3)10(8)5-13-19-7-26-17(24)20(25,16(18)19)9(2)11(19)6-14(22)27-13/h4,9-11,13,15-16,23,25H,5-7H2,1-3H3
• InChI Key: XCAPDGKSNAMUQC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₇
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.15220310 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.37
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• AGN-PC-0JRHVN
• DTXSID40413175

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9434	94.34%
Caco-2	-	0.5720	57.20%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7903	79.03%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.8860	88.60%
OATP1B3 inhibitior	+	0.9715	97.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5191	51.91%
P-glycoprotein inhibitior	-	0.7056	70.56%
P-glycoprotein substrate	+	0.7604	76.04%
CYP3A4 substrate	+	0.6457	64.57%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8970	89.70%
CYP3A4 inhibition	-	0.9261	92.61%
CYP2C9 inhibition	-	0.9310	93.10%
CYP2C19 inhibition	-	0.9361	93.61%
CYP2D6 inhibition	-	0.9577	95.77%
CYP1A2 inhibition	-	0.8386	83.86%
CYP2C8 inhibition	-	0.7425	74.25%
CYP inhibitory promiscuity	-	0.9444	94.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5480	54.80%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9288	92.88%
Skin irritation	-	0.5168	51.68%
Skin corrosion	-	0.9276	92.76%
Ames mutagenesis	-	0.6464	64.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5872	58.72%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6637	66.37%
skin sensitisation	-	0.8350	83.50%
Respiratory toxicity	+	0.9000	90.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7299	72.99%
Acute Oral Toxicity (c)	I	0.5136	51.36%
Estrogen receptor binding	+	0.8433	84.33%
Androgen receptor binding	+	0.6473	64.73%
Thyroid receptor binding	+	0.5308	53.08%
Glucocorticoid receptor binding	+	0.6400	64.00%
Aromatase binding	-	0.4839	48.39%
PPAR gamma	+	0.5506	55.06%
Honey bee toxicity	-	0.7951	79.51%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9741	97.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.10%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.20%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.82%	94.80%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.53%	85.14%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	88.69%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.28%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.25%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.89%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.62%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.19%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.46%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	83.35%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.49%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.83%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.78%	96.77%

Plants that contains it

• Ailanthus altissima

Cross-Links

• PubChem: 5249286
• LOTUS: LTS0246038
• wikiData: Q82221046