3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid

Details

• Internal ID: fad9707d-3613-4531-9591-5a2a2be10159
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 3-ethenyl-3,7,7,10b-tetramethyl-6-oxo-2,4,4a,8,9,10-hexahydro-1H-benzo[c]chromene-1-carboxylic acid
• InChI: InChI=1S/C20H28O4/c1-6-19(4)10-13(16(21)22)20(5)12-8-7-9-18(2,3)15(12)17(23)24-14(20)11-19/h6,13-14H,1,7-11H2,2-5H3,(H,21,22)
• InChI Key: NTAKAWMWMVZWTA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.11
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9859	98.59%
Caco-2	+	0.7439	74.39%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8060	80.60%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8484	84.84%
OATP1B3 inhibitior	-	0.2466	24.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.7578	75.78%
P-glycoprotein inhibitior	-	0.7971	79.71%
P-glycoprotein substrate	-	0.8681	86.81%
CYP3A4 substrate	+	0.6042	60.42%
CYP2C9 substrate	-	0.8074	80.74%
CYP2D6 substrate	-	0.9179	91.79%
CYP3A4 inhibition	-	0.6495	64.95%
CYP2C9 inhibition	-	0.8729	87.29%
CYP2C19 inhibition	-	0.9196	91.96%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.7822	78.22%
CYP2C8 inhibition	-	0.7771	77.71%
CYP inhibitory promiscuity	-	0.9702	97.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6891	68.91%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.8396	83.96%
Skin irritation	+	0.5299	52.99%
Skin corrosion	-	0.8997	89.97%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4045	40.45%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.7036	70.36%
skin sensitisation	-	0.5685	56.85%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5639	56.39%
Acute Oral Toxicity (c)	III	0.7624	76.24%
Estrogen receptor binding	+	0.5691	56.91%
Androgen receptor binding	+	0.5483	54.83%
Thyroid receptor binding	+	0.5990	59.90%
Glucocorticoid receptor binding	+	0.5665	56.65%
Aromatase binding	+	0.5237	52.37%
PPAR gamma	+	0.5723	57.23%
Honey bee toxicity	-	0.8209	82.09%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9907	99.07%

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	98.35%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.88%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.09%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.13%	91.19%
CHEMBL1902	P62942	FK506-binding protein 1A	87.53%	97.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.67%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.96%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.85%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.21%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.02%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.93%	85.14%
CHEMBL4530	P00488	Coagulation factor XIII	81.22%	96.00%
CHEMBL5028	O14672	ADAM10	81.11%	97.50%

Plants that contains it

• Vellozia candida

Cross-Links

• PubChem: 85127480
• LOTUS: LTS0189081
• wikiData: Q105185339