4,15-Dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione

Details

• Internal ID: fd7f7d02-28c5-4667-abb7-9b58399236d7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: 4,15-dimethoxy-2,14,17-trimethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,12,14-triene-3,11,16-trione
• InChI: InChI=1S/C21H24O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,9,11,14,18H,6,8H2,1-5H3
• InChI Key: WZTFFOWLXLVKHV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₆
• Molecular Weight: 372.40 g/mol
• Exact Mass: 372.15728848 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.49
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	+	0.6754	67.54%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6730	67.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8970	89.70%
OATP1B3 inhibitior	+	0.9627	96.27%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5299	52.99%
P-glycoprotein inhibitior	+	0.5725	57.25%
P-glycoprotein substrate	-	0.6138	61.38%
CYP3A4 substrate	+	0.6461	64.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9020	90.20%
CYP3A4 inhibition	-	0.6737	67.37%
CYP2C9 inhibition	-	0.9546	95.46%
CYP2C19 inhibition	-	0.8952	89.52%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.7377	73.77%
CYP2C8 inhibition	-	0.6199	61.99%
CYP inhibitory promiscuity	-	0.8075	80.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5331	53.31%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.8036	80.36%
Skin irritation	-	0.6138	61.38%
Skin corrosion	-	0.9392	93.92%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3848	38.48%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.7338	73.38%
skin sensitisation	-	0.7311	73.11%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.7807	78.07%
Acute Oral Toxicity (c)	III	0.6851	68.51%
Estrogen receptor binding	+	0.8083	80.83%
Androgen receptor binding	+	0.5926	59.26%
Thyroid receptor binding	+	0.5729	57.29%
Glucocorticoid receptor binding	+	0.7147	71.47%
Aromatase binding	-	0.5358	53.58%
PPAR gamma	+	0.6942	69.42%
Honey bee toxicity	-	0.7614	76.14%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.8949	89.49%

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	95.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.92%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.34%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.06%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.40%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.72%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.58%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.54%	82.38%
CHEMBL3401	O75469	Pregnane X receptor	81.31%	94.73%
CHEMBL1871	P10275	Androgen Receptor	80.07%	96.43%
CHEMBL2535	P11166	Glucose transporter	80.03%	98.75%

Plants that contains it

• Picrasma javanica

Cross-Links

• PubChem: 14890458
• LOTUS: LTS0227679
• wikiData: Q105323476