2,6,6,10-Tetramethyl-14-penta-1,3-dienyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-diene-5,16-dione

Details

• Internal ID: e77a328b-a906-4bab-87a3-64dc216c5c09
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 2,6,6,10-tetramethyl-14-penta-1,3-dienyl-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-diene-5,16-dione
• InChI: InChI=1S/C25H32O4/c1-6-7-8-9-16-14-18(26)17-15-20-24(4)12-11-21(27)23(2,3)19(24)10-13-25(20,5)29-22(17)28-16/h6-9,14,19-20H,10-13,15H2,1-5H3
• InChI Key: GVOVBHJIAABCIL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₄
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23005950 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.34
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	+	0.6053	60.53%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7947	79.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8748	87.48%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9666	96.66%
P-glycoprotein inhibitior	+	0.6807	68.07%
P-glycoprotein substrate	-	0.6243	62.43%
CYP3A4 substrate	+	0.6390	63.90%
CYP2C9 substrate	-	0.5979	59.79%
CYP2D6 substrate	-	0.8347	83.47%
CYP3A4 inhibition	-	0.6087	60.87%
CYP2C9 inhibition	-	0.8682	86.82%
CYP2C19 inhibition	-	0.7989	79.89%
CYP2D6 inhibition	-	0.9404	94.04%
CYP1A2 inhibition	-	0.5551	55.51%
CYP2C8 inhibition	+	0.5578	55.78%
CYP inhibitory promiscuity	-	0.9312	93.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6672	66.72%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9457	94.57%
Skin irritation	-	0.6589	65.89%
Skin corrosion	-	0.9093	90.93%
Ames mutagenesis	-	0.6570	65.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8817	88.17%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6177	61.77%
skin sensitisation	-	0.7974	79.74%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6053	60.53%
Acute Oral Toxicity (c)	III	0.5184	51.84%
Estrogen receptor binding	+	0.8161	81.61%
Androgen receptor binding	+	0.6776	67.76%
Thyroid receptor binding	+	0.6734	67.34%
Glucocorticoid receptor binding	+	0.8323	83.23%
Aromatase binding	+	0.6985	69.85%
PPAR gamma	+	0.7586	75.86%
Honey bee toxicity	-	0.8237	82.37%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9975	99.75%

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	97.39%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	96.29%	85.30%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.88%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.44%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.43%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.36%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.35%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.68%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.55%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	84.98%	97.05%
CHEMBL217	P14416	Dopamine D2 receptor	84.07%	95.62%
CHEMBL1907	P15144	Aminopeptidase N	84.06%	93.31%
CHEMBL1937	Q92769	Histone deacetylase 2	83.67%	94.75%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	81.97%	88.84%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.14%	95.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75954669
• LOTUS: LTS0029908
• wikiData: Q105107447