Isoconiolactone

Details

• Internal ID: 77794888-220a-407c-8e79-bedb9594178b
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 5,11-dihydroxy-7-methyl-9-(3-methylbut-2-enoxy)-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one
• InChI: InChI=1S/C17H16O5/c1-8(2)4-5-21-12-7-11(19)16-15-13(12)9(3)6-10(18)14(15)17(20)22-16/h4,6-7,18-19H,5H2,1-3H3
• InChI Key: FVDBOHODTWAEOJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.8071	80.71%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7858	78.58%
OATP2B1 inhibitior	-	0.5811	58.11%
OATP1B1 inhibitior	+	0.8913	89.13%
OATP1B3 inhibitior	+	0.8295	82.95%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6210	62.10%
P-glycoprotein inhibitior	-	0.8008	80.08%
P-glycoprotein substrate	-	0.9253	92.53%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.5744	57.44%
CYP2D6 substrate	-	0.8538	85.38%
CYP3A4 inhibition	-	0.6986	69.86%
CYP2C9 inhibition	+	0.8791	87.91%
CYP2C19 inhibition	+	0.9130	91.30%
CYP2D6 inhibition	-	0.5287	52.87%
CYP1A2 inhibition	+	0.9306	93.06%
CYP2C8 inhibition	-	0.5813	58.13%
CYP inhibitory promiscuity	+	0.9152	91.52%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5798	57.98%
Eye corrosion	-	0.9894	98.94%
Eye irritation	+	0.8818	88.18%
Skin irritation	-	0.7872	78.72%
Skin corrosion	-	0.9666	96.66%
Ames mutagenesis	-	0.5464	54.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.5074	50.74%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.6582	65.82%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5344	53.44%
Acute Oral Toxicity (c)	III	0.6051	60.51%
Estrogen receptor binding	+	0.8905	89.05%
Androgen receptor binding	-	0.4857	48.57%
Thyroid receptor binding	+	0.5500	55.00%
Glucocorticoid receptor binding	+	0.9176	91.76%
Aromatase binding	+	0.7995	79.95%
PPAR gamma	+	0.8243	82.43%
Honey bee toxicity	-	0.8939	89.39%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9969	99.69%

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	98.13%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.82%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.88%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.97%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.55%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.40%	94.00%
CHEMBL4208	P20618	Proteasome component C5	90.07%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.28%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.24%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.94%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.41%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.05%	97.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.55%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.28%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683110
• LOTUS: LTS0116033
• wikiData: Q105002288