10-(1-Hydroxyethylidene)-3-(2-hydroxypropyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaen-11-one

Details

• Internal ID: 8e0f2066-0804-43ef-9b11-39d82bc6907f
• Taxonomy: Benzenoids > Naphthalenes
• IUPAC Name: 10-(1-hydroxyethylidene)-3-(2-hydroxypropyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaen-11-one
• InChI: InChI=1S/C17H16O4/c1-9(18)6-12-7-11-4-3-5-13-16(10(2)19)14(20)8-15(21-12)17(11)13/h3-5,7-9,18-19H,6H2,1-2H3
• InChI Key: NJCOETSEZOSDAF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₄
• Molecular Weight: 284.31 g/mol
• Exact Mass: 284.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.23
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.7421	74.21%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6923	69.23%
OATP2B1 inhibitior	-	0.5785	57.85%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.9802	98.02%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5844	58.44%
P-glycoprotein inhibitior	-	0.8635	86.35%
P-glycoprotein substrate	-	0.7819	78.19%
CYP3A4 substrate	+	0.5065	50.65%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8286	82.86%
CYP3A4 inhibition	+	0.5667	56.67%
CYP2C9 inhibition	+	0.6307	63.07%
CYP2C19 inhibition	+	0.6949	69.49%
CYP2D6 inhibition	-	0.6978	69.78%
CYP1A2 inhibition	+	0.7703	77.03%
CYP2C8 inhibition	-	0.7048	70.48%
CYP inhibitory promiscuity	+	0.7517	75.17%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9231	92.31%
Carcinogenicity (trinary)	Non-required	0.5674	56.74%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8580	85.80%
Skin irritation	-	0.6648	66.48%
Skin corrosion	-	0.9493	94.93%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7510	75.10%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.4904	49.04%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6975	69.75%
Acute Oral Toxicity (c)	III	0.3377	33.77%
Estrogen receptor binding	+	0.6153	61.53%
Androgen receptor binding	+	0.7224	72.24%
Thyroid receptor binding	-	0.6839	68.39%
Glucocorticoid receptor binding	+	0.7168	71.68%
Aromatase binding	+	0.7554	75.54%
PPAR gamma	+	0.8694	86.94%
Honey bee toxicity	-	0.9308	93.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9483	94.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.46%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.60%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.99%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.18%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.76%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.07%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.17%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.31%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.90%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.79%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	84.64%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.87%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163093182
• LOTUS: LTS0076566
• wikiData: Q104172553