3,12,15,16-Tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione

Details

• Internal ID: 85e0d6ea-e44b-4d4c-8c41-9944195acac2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: 3,12,15,16-tetrahydroxy-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-4,11-dione
• InChI: InChI=1S/C20H26O8/c1-7-4-9(21)15(24)18(2)8(7)5-10-20-6-27-19(3,16(25)11(22)13(18)20)14(20)12(23)17(26)28-10/h4,8,10-16,22-25H,5-6H2,1-3H3
• InChI Key: KDVYRSSTPWSAJC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₈
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.16276778 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -1.07
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9138	91.38%
Caco-2	-	0.7845	78.45%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7855	78.55%
OATP2B1 inhibitior	-	0.8643	86.43%
OATP1B1 inhibitior	+	0.8633	86.33%
OATP1B3 inhibitior	+	0.9733	97.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.7067	70.67%
P-glycoprotein substrate	+	0.7102	71.02%
CYP3A4 substrate	+	0.6491	64.91%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8856	88.56%
CYP3A4 inhibition	-	0.8762	87.62%
CYP2C9 inhibition	-	0.8903	89.03%
CYP2C19 inhibition	-	0.8885	88.85%
CYP2D6 inhibition	-	0.9457	94.57%
CYP1A2 inhibition	-	0.8301	83.01%
CYP2C8 inhibition	-	0.8210	82.10%
CYP inhibitory promiscuity	-	0.9311	93.11%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4593	45.93%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9529	95.29%
Skin irritation	-	0.5403	54.03%
Skin corrosion	-	0.8952	89.52%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6132	61.32%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5382	53.82%
skin sensitisation	-	0.8347	83.47%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.8155	81.55%
Acute Oral Toxicity (c)	III	0.5467	54.67%
Estrogen receptor binding	+	0.8755	87.55%
Androgen receptor binding	+	0.6044	60.44%
Thyroid receptor binding	+	0.5266	52.66%
Glucocorticoid receptor binding	+	0.7471	74.71%
Aromatase binding	+	0.5663	56.63%
PPAR gamma	+	0.5844	58.44%
Honey bee toxicity	-	0.7677	76.77%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9663	96.63%

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	96.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.70%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.39%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.05%	100.00%
CHEMBL2581	P07339	Cathepsin D	86.42%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.39%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.47%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.31%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.71%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.19%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75055081
• LOTUS: LTS0036130
• wikiData: Q105139418