15-Hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione

Details

• Internal ID: 6e3a7e30-a022-44c4-ae5e-5187ba7506a0
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 15-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7,13-triene-4,11-dione
• InChI: InChI=1S/C16H16O5/c1-15-4-3-11(17)16(2)9-6-12(18)20-7-8(9)5-10(13(15)16)21-14(15)19/h3-6,10-11,13,17H,7H2,1-2H3
• InChI Key: JYBNWLHGCZDZAC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₅
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.09977361 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.89
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	+	0.5498	54.98%
Blood Brain Barrier	-	0.5661	56.61%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8352	83.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8880	88.80%
OATP1B3 inhibitior	+	0.9560	95.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9301	93.01%
P-glycoprotein inhibitior	-	0.8785	87.85%
P-glycoprotein substrate	-	0.6725	67.25%
CYP3A4 substrate	+	0.5926	59.26%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8914	89.14%
CYP3A4 inhibition	-	0.6819	68.19%
CYP2C9 inhibition	-	0.6883	68.83%
CYP2C19 inhibition	-	0.8685	86.85%
CYP2D6 inhibition	-	0.9076	90.76%
CYP1A2 inhibition	-	0.6286	62.86%
CYP2C8 inhibition	-	0.8067	80.67%
CYP inhibitory promiscuity	-	0.7248	72.48%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4185	41.85%
Eye corrosion	-	0.9790	97.90%
Eye irritation	-	0.9618	96.18%
Skin irritation	-	0.5568	55.68%
Skin corrosion	-	0.8704	87.04%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8490	84.90%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.6677	66.77%
skin sensitisation	-	0.7072	70.72%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6629	66.29%
Acute Oral Toxicity (c)	III	0.5069	50.69%
Estrogen receptor binding	+	0.6361	63.61%
Androgen receptor binding	+	0.5210	52.10%
Thyroid receptor binding	-	0.6482	64.82%
Glucocorticoid receptor binding	+	0.5455	54.55%
Aromatase binding	+	0.5458	54.58%
PPAR gamma	+	0.6456	64.56%
Honey bee toxicity	-	0.8170	81.70%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9336	93.36%

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	91.41%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.50%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.79%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.39%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.33%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.69%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.63%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.65%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.13%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76513315
• LOTUS: LTS0149479
• wikiData: Q104169990