9,12,13-Trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadecane-6,18-dione

Details

• Internal ID: 551732b1-7078-4b64-a6d4-12e237f84435
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: 9,12,13-trihydroxy-4,11,15-trimethyl-3,7-dioxapentacyclo[8.8.0.01,5.04,8.011,16]octadecane-6,18-dione
• InChI: InChI=1S/C19H26O7/c1-7-4-9(20)14(23)17(2)8(7)5-10(21)19-6-25-18(3)13(19)16(24)26-15(18)11(22)12(17)19/h7-9,11-15,20,22-23H,4-6H2,1-3H3
• InChI Key: YYTLZLJYNQJRGD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₇
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.16785316 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.35
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9280	92.80%
Caco-2	-	0.7536	75.36%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6697	66.97%
OATP2B1 inhibitior	-	0.8599	85.99%
OATP1B1 inhibitior	+	0.8994	89.94%
OATP1B3 inhibitior	+	0.9285	92.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8329	83.29%
P-glycoprotein inhibitior	-	0.8216	82.16%
P-glycoprotein substrate	+	0.5462	54.62%
CYP3A4 substrate	+	0.6404	64.04%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.8443	84.43%
CYP3A4 inhibition	-	0.7512	75.12%
CYP2C9 inhibition	-	0.9010	90.10%
CYP2C19 inhibition	-	0.9121	91.21%
CYP2D6 inhibition	-	0.9657	96.57%
CYP1A2 inhibition	-	0.8828	88.28%
CYP2C8 inhibition	-	0.8520	85.20%
CYP inhibitory promiscuity	-	0.9829	98.29%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5054	50.54%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9502	95.02%
Skin irritation	-	0.6204	62.04%
Skin corrosion	-	0.9015	90.15%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7755	77.55%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5745	57.45%
skin sensitisation	-	0.8902	89.02%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.8096	80.96%
Acute Oral Toxicity (c)	III	0.5293	52.93%
Estrogen receptor binding	+	0.7282	72.82%
Androgen receptor binding	+	0.6875	68.75%
Thyroid receptor binding	-	0.5221	52.21%
Glucocorticoid receptor binding	+	0.6814	68.14%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5585	55.85%
Honey bee toxicity	-	0.6931	69.31%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9587	95.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.32%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.38%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	90.06%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.66%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.37%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.33%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.24%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.50%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.06%	92.94%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.94%	89.34%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.25%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	80.07%	91.19%

Plants that contains it

• Samadera indica

Cross-Links

• PubChem: 73026239
• LOTUS: LTS0169599
• wikiData: Q105368904