2-Heptyl-3,4-dihydroxy-2,3-dihydroinden-1-one

Details

• Internal ID: 1276b144-37c0-4de3-aad4-f9cabf3f81b5
• Taxonomy: Benzenoids > Indanes > Indanones
• IUPAC Name: 2-heptyl-3,4-dihydroxy-2,3-dihydroinden-1-one
• InChI: InChI=1S/C16H22O3/c1-2-3-4-5-6-8-12-15(18)11-9-7-10-13(17)14(11)16(12)19/h7,9-10,12,16-17,19H,2-6,8H2,1H3
• InChI Key: WRJIJSMXYWUZAJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.6649	66.49%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7488	74.88%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8944	89.44%
OATP1B3 inhibitior	+	0.9611	96.11%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7363	73.63%
P-glycoprotein inhibitior	-	0.9247	92.47%
P-glycoprotein substrate	-	0.6032	60.32%
CYP3A4 substrate	+	0.5131	51.31%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.7649	76.49%
CYP3A4 inhibition	-	0.6844	68.44%
CYP2C9 inhibition	-	0.7024	70.24%
CYP2C19 inhibition	-	0.6200	62.00%
CYP2D6 inhibition	-	0.8272	82.72%
CYP1A2 inhibition	+	0.7803	78.03%
CYP2C8 inhibition	-	0.7589	75.89%
CYP inhibitory promiscuity	+	0.5928	59.28%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6378	63.78%
Eye corrosion	-	0.9705	97.05%
Eye irritation	-	0.5735	57.35%
Skin irritation	+	0.5736	57.36%
Skin corrosion	-	0.7689	76.89%
Ames mutagenesis	-	0.5791	57.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.5368	53.68%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.5302	53.02%
skin sensitisation	+	0.4799	47.99%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6725	67.25%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6206	62.06%
Acute Oral Toxicity (c)	III	0.5070	50.70%
Estrogen receptor binding	+	0.6822	68.22%
Androgen receptor binding	-	0.5143	51.43%
Thyroid receptor binding	+	0.5916	59.16%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.8303	83.03%
PPAR gamma	+	0.8882	88.82%
Honey bee toxicity	-	0.9826	98.26%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6839	68.39%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.36%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	95.41%	93.31%
CHEMBL1951	P21397	Monoamine oxidase A	94.78%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.64%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	90.90%	97.79%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.82%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	90.80%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.46%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.93%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.60%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.54%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.16%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.08%	97.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.69%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	83.05%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	82.06%	95.93%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.05%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76047106
• LOTUS: LTS0235618
• wikiData: Q104200556