7-Hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13)-tetraene-10,11-dione

Details

• Internal ID: d02e60b5-680e-4d63-907e-ea5cc30bec36
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 7-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13)-tetraene-10,11-dione
• InChI: InChI=1S/C15H14O4/c1-6-5-19-15-8(3)13(17)14(18)11-7(2)10(16)4-9(6)12(11)15/h4,6,16H,5H2,1-3H3
• InChI Key: KERBJGSINMWDGS-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.33
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.6341	63.41%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7544	75.44%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.9168	91.68%
OATP1B3 inhibitior	+	0.9630	96.30%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8883	88.83%
P-glycoprotein inhibitior	-	0.9456	94.56%
P-glycoprotein substrate	-	0.8208	82.08%
CYP3A4 substrate	-	0.5225	52.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8432	84.32%
CYP3A4 inhibition	-	0.7118	71.18%
CYP2C9 inhibition	+	0.6807	68.07%
CYP2C19 inhibition	+	0.6149	61.49%
CYP2D6 inhibition	-	0.8612	86.12%
CYP1A2 inhibition	+	0.8860	88.60%
CYP2C8 inhibition	-	0.9105	91.05%
CYP inhibitory promiscuity	+	0.5130	51.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9718	97.18%
Carcinogenicity (trinary)	Non-required	0.6116	61.16%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.5125	51.25%
Skin irritation	-	0.6545	65.45%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7444	74.44%
Micronuclear	+	0.5659	56.59%
Hepatotoxicity	+	0.5815	58.15%
skin sensitisation	-	0.6630	66.30%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6965	69.65%
Acute Oral Toxicity (c)	III	0.4614	46.14%
Estrogen receptor binding	-	0.5495	54.95%
Androgen receptor binding	+	0.6145	61.45%
Thyroid receptor binding	-	0.6232	62.32%
Glucocorticoid receptor binding	-	0.6425	64.25%
Aromatase binding	-	0.7675	76.75%
PPAR gamma	-	0.6277	62.77%
Honey bee toxicity	-	0.8551	85.51%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9823	98.23%

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	96.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.99%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.71%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.13%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.17%	99.23%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	84.33%	86.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.09%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	83.49%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.72%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.04%	85.14%

Plants that contains it

• Thespesia garckeana

Cross-Links

• PubChem: 14167667
• LOTUS: LTS0056042
• wikiData: Q104401982