6,12-dihydroxy-8-methyl-10-(3-methylbut-2-enoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

Details

• Internal ID: ab081136-2015-4f7c-986b-92929bf7d438
• Taxonomy: Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > 1,8-naphthalic anhydrides
• IUPAC Name: 6,12-dihydroxy-8-methyl-10-(3-methylbut-2-enoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• InChI: InChI=1S/C18H16O6/c1-8(2)4-5-23-12-7-11(20)15-16-13(12)9(3)6-10(19)14(16)17(21)24-18(15)22/h4,6-7,19-20H,5H2,1-3H3
• InChI Key: ZOZPTHDYPNVZFI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.22
• H-Bond Acceptor: 6
• 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	+	0.9838	98.38%
Caco-2	+	0.7876	78.76%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8433	84.33%
OATP2B1 inhibitior	-	0.7174	71.74%
OATP1B1 inhibitior	+	0.9157	91.57%
OATP1B3 inhibitior	+	0.8280	82.80%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8067	80.67%
P-glycoprotein inhibitior	-	0.7714	77.14%
P-glycoprotein substrate	-	0.9403	94.03%
CYP3A4 substrate	-	0.5088	50.88%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8459	84.59%
CYP3A4 inhibition	-	0.8422	84.22%
CYP2C9 inhibition	+	0.8272	82.72%
CYP2C19 inhibition	+	0.8703	87.03%
CYP2D6 inhibition	-	0.5919	59.19%
CYP1A2 inhibition	+	0.8693	86.93%
CYP2C8 inhibition	-	0.6652	66.52%
CYP inhibitory promiscuity	+	0.7313	73.13%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.7187	71.87%
Eye corrosion	-	0.9887	98.87%
Eye irritation	+	0.8948	89.48%
Skin irritation	-	0.7976	79.76%
Skin corrosion	-	0.9685	96.85%
Ames mutagenesis	-	0.5364	53.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.4268	42.68%
Micronuclear	-	0.5226	52.26%
Hepatotoxicity	+	0.7177	71.77%
skin sensitisation	-	0.7674	76.74%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.6016	60.16%
Acute Oral Toxicity (c)	III	0.7142	71.42%
Estrogen receptor binding	+	0.8031	80.31%
Androgen receptor binding	+	0.5973	59.73%
Thyroid receptor binding	-	0.5615	56.15%
Glucocorticoid receptor binding	+	0.8581	85.81%
Aromatase binding	+	0.6941	69.41%
PPAR gamma	+	0.7601	76.01%
Honey bee toxicity	-	0.9076	90.76%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9959	99.59%

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	98.29%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.61%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.94%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.06%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.29%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.09%	94.00%
CHEMBL4208	P20618	Proteasome component C5	90.84%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.24%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.31%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.81%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.62%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.70%	97.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.51%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.24%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21772105
• LOTUS: LTS0125439
• wikiData: Q105380798