6,6,14-Trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,7,9(17),13,15-hexaen-5-one

Details

• Internal ID: a6d409da-7b4d-47ac-bbde-f921e74a3234
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: 6,6,14-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,7,9(17),13,15-hexaen-5-one
• InChI: InChI=1S/C19H18O2/c1-11-4-5-14-13-6-7-17(20)19(2,3)15(13)10-16-18(14)12(11)8-9-21-16/h4-7,10H,8-9H2,1-3H3
• InChI Key: FJVBIZGHLIPZNJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₂
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 2
• 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	+	0.9975	99.75%
Caco-2	+	0.8347	83.47%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7786	77.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9375	93.75%
OATP1B3 inhibitior	+	0.9722	97.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7125	71.25%
P-glycoprotein inhibitior	-	0.7211	72.11%
P-glycoprotein substrate	-	0.7035	70.35%
CYP3A4 substrate	+	0.5774	57.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7983	79.83%
CYP3A4 inhibition	-	0.7769	77.69%
CYP2C9 inhibition	-	0.6718	67.18%
CYP2C19 inhibition	+	0.6651	66.51%
CYP2D6 inhibition	-	0.8290	82.90%
CYP1A2 inhibition	+	0.9026	90.26%
CYP2C8 inhibition	-	0.6885	68.85%
CYP inhibitory promiscuity	-	0.6359	63.59%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5816	58.16%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.8636	86.36%
Skin irritation	-	0.7355	73.55%
Skin corrosion	-	0.9581	95.81%
Ames mutagenesis	+	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7117	71.17%
Micronuclear	-	0.8641	86.41%
Hepatotoxicity	+	0.5284	52.84%
skin sensitisation	-	0.5884	58.84%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.4820	48.20%
Acute Oral Toxicity (c)	III	0.6741	67.41%
Estrogen receptor binding	+	0.9259	92.59%
Androgen receptor binding	+	0.7858	78.58%
Thyroid receptor binding	+	0.5560	55.60%
Glucocorticoid receptor binding	+	0.7393	73.93%
Aromatase binding	+	0.6719	67.19%
PPAR gamma	+	0.7212	72.12%
Honey bee toxicity	-	0.8911	89.11%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9536	95.36%

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	97.61%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.51%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.35%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.32%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.86%	94.80%
CHEMBL2581	P07339	Cathepsin D	90.33%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.37%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	87.07%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.46%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.80%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.97%	94.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.88%	85.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.25%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	80.81%	94.73%

Plants that contains it

• Vellozia nanuzae

Cross-Links

• PubChem: 14191466
• LOTUS: LTS0140509
• wikiData: Q104996352