10,14-Dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione

Details

• Internal ID: 6ab2bcc9-4294-4791-b86d-f60c5f6ba516
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione
• InChI: InChI=1S/C16H16O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h3-4,6,10-12H,5,7H2,1-2H3
• InChI Key: SSBCRFWUKNDCSZ-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): 65.10 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.13
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• 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	+	0.6150	61.50%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7421	74.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9014	90.14%
OATP1B3 inhibitior	+	0.9668	96.68%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8792	87.92%
P-glycoprotein inhibitior	-	0.7944	79.44%
P-glycoprotein substrate	-	0.5754	57.54%
CYP3A4 substrate	+	0.5730	57.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8801	88.01%
CYP3A4 inhibition	-	0.6667	66.67%
CYP2C9 inhibition	-	0.8385	83.85%
CYP2C19 inhibition	-	0.8370	83.70%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	-	0.7995	79.95%
CYP2C8 inhibition	-	0.7851	78.51%
CYP inhibitory promiscuity	-	0.7615	76.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4760	47.60%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.9757	97.57%
Skin irritation	-	0.6444	64.44%
Skin corrosion	-	0.8785	87.85%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8119	81.19%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5353	53.53%
skin sensitisation	-	0.7172	71.72%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7816	78.16%
Acute Oral Toxicity (c)	III	0.3757	37.57%
Estrogen receptor binding	+	0.7486	74.86%
Androgen receptor binding	+	0.6627	66.27%
Thyroid receptor binding	-	0.6256	62.56%
Glucocorticoid receptor binding	+	0.5521	55.21%
Aromatase binding	-	0.5360	53.60%
PPAR gamma	+	0.6482	64.82%
Honey bee toxicity	-	0.8263	82.63%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9405	94.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.83%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.60%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.06%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.89%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.32%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.14%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.59%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.78%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.24%	96.77%
CHEMBL2581	P07339	Cathepsin D	81.11%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75082596
• LOTUS: LTS0245104
• wikiData: Q104197593