7,18-Dihydroxy-6,14,19-trimethyl-16-oxatricyclo[13.2.2.04,8]nonadeca-1(18),5,7,10,13-pentaene-9,17-dione

Details

• Internal ID: a8983977-531a-4090-a2af-c44b20a9dd98
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 7,18-dihydroxy-6,14,19-trimethyl-16-oxatricyclo[13.2.2.04,8]nonadeca-1(18),5,7,10,13-pentaene-9,17-dione
• InChI: InChI=1S/C21H24O5/c1-11-6-4-5-7-16(22)17-14(10-12(2)18(17)23)8-9-15-19(24)13(3)20(11)26-21(15)25/h5-7,10,13-14,20,23-24H,4,8-9H2,1-3H3
• InChI Key: DYZFANQRHBSDBT-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₅
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.16237386 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 4.00
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9561	95.61%
Caco-2	+	0.6545	65.45%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7668	76.68%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8712	87.12%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8321	83.21%
BSEP inhibitior	+	0.7586	75.86%
P-glycoprotein inhibitior	-	0.5875	58.75%
P-glycoprotein substrate	-	0.7602	76.02%
CYP3A4 substrate	+	0.6131	61.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8899	88.99%
CYP3A4 inhibition	-	0.8460	84.60%
CYP2C9 inhibition	-	0.7859	78.59%
CYP2C19 inhibition	-	0.8873	88.73%
CYP2D6 inhibition	-	0.8968	89.68%
CYP1A2 inhibition	+	0.6059	60.59%
CYP2C8 inhibition	-	0.7757	77.57%
CYP inhibitory promiscuity	-	0.9031	90.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9825	98.25%
Carcinogenicity (trinary)	Non-required	0.5319	53.19%
Eye corrosion	-	0.9718	97.18%
Eye irritation	-	0.9347	93.47%
Skin irritation	+	0.5711	57.11%
Skin corrosion	-	0.8601	86.01%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6450	64.50%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7563	75.63%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5996	59.96%
Acute Oral Toxicity (c)	II	0.3531	35.31%
Estrogen receptor binding	+	0.6987	69.87%
Androgen receptor binding	+	0.5954	59.54%
Thyroid receptor binding	-	0.6483	64.83%
Glucocorticoid receptor binding	+	0.7785	77.85%
Aromatase binding	-	0.6323	63.23%
PPAR gamma	+	0.7067	70.67%
Honey bee toxicity	-	0.8762	87.62%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6166	61.66%
Fish aquatic toxicity	+	0.9251	92.51%

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	94.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.61%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.36%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.38%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.45%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.18%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.56%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.18%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.96%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162943884
• LOTUS: LTS0252654
• wikiData: Q103818812