6,8-Dihydroxy-3-(10-oxoundecyl)-3,4-dihydroisochromen-1-one

Details

• Internal ID: 43ca9ee2-6f30-4b91-878a-50123e97fcc4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 6,8-dihydroxy-3-(10-oxoundecyl)-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C20H28O5/c1-14(21)9-7-5-3-2-4-6-8-10-17-12-15-11-16(22)13-18(23)19(15)20(24)25-17/h11,13,17,22-23H,2-10,12H2,1H3
• InChI Key: AXMCVPFXFTXQER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₅
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.19367399 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.28
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8554	85.54%
Caco-2	+	0.5755	57.55%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6608	66.08%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8947	89.47%
OATP1B3 inhibitior	+	0.9449	94.49%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6454	64.54%
P-glycoprotein inhibitior	-	0.6797	67.97%
P-glycoprotein substrate	-	0.7283	72.83%
CYP3A4 substrate	+	0.5495	54.95%
CYP2C9 substrate	+	0.8221	82.21%
CYP2D6 substrate	-	0.8597	85.97%
CYP3A4 inhibition	+	0.6394	63.94%
CYP2C9 inhibition	-	0.7859	78.59%
CYP2C19 inhibition	-	0.7271	72.71%
CYP2D6 inhibition	-	0.8674	86.74%
CYP1A2 inhibition	+	0.5967	59.67%
CYP2C8 inhibition	-	0.6797	67.97%
CYP inhibitory promiscuity	-	0.8303	83.03%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7590	75.90%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.6411	64.11%
Skin irritation	-	0.6610	66.10%
Skin corrosion	-	0.8966	89.66%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6946	69.46%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8757	87.57%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5820	58.20%
Acute Oral Toxicity (c)	III	0.5236	52.36%
Estrogen receptor binding	+	0.7261	72.61%
Androgen receptor binding	+	0.6679	66.79%
Thyroid receptor binding	+	0.6457	64.57%
Glucocorticoid receptor binding	+	0.6146	61.46%
Aromatase binding	-	0.6207	62.07%
PPAR gamma	+	0.7446	74.46%
Honey bee toxicity	-	0.9409	94.09%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6124	61.24%
Fish aquatic toxicity	+	0.9812	98.12%

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	99.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.24%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.21%	99.17%
CHEMBL217	P14416	Dopamine D2 receptor	92.78%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.89%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.24%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.68%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.04%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.14%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.44%	99.23%

Plants that contains it

• Ononis pubescens

Cross-Links

• PubChem: 162942481
• LOTUS: LTS0193012
• wikiData: Q104920644