4,5,16,17-Tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecan-9-one

Details

• Internal ID: 9b258079-6b9e-4074-89d7-4c03a72e27cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: 4,5,16,17-tetrahydroxy-6,14,18-trimethyl-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadecan-9-one
• InChI: InChI=1S/C20H30O7/c1-8-4-12(21)16(24)18(3)10(8)5-13-19-7-26-20(25,17(18)19)15(23)9(2)11(19)6-14(22)27-13/h8-13,15-17,21,23-25H,4-7H2,1-3H3
• InChI Key: JDJXPFSXCMQREH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₇
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.19915329 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.04
• H-Bond Acceptor: 7
• 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	+	0.9053	90.53%
Caco-2	-	0.7577	75.77%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6807	68.07%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.8925	89.25%
OATP1B3 inhibitior	+	0.9157	91.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8401	84.01%
P-glycoprotein inhibitior	-	0.8209	82.09%
P-glycoprotein substrate	+	0.6670	66.70%
CYP3A4 substrate	+	0.6482	64.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8521	85.21%
CYP3A4 inhibition	-	0.8943	89.43%
CYP2C9 inhibition	-	0.9318	93.18%
CYP2C19 inhibition	-	0.9101	91.01%
CYP2D6 inhibition	-	0.9621	96.21%
CYP1A2 inhibition	-	0.8395	83.95%
CYP2C8 inhibition	-	0.7846	78.46%
CYP inhibitory promiscuity	-	0.9870	98.70%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5936	59.36%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9725	97.25%
Skin irritation	-	0.6141	61.41%
Skin corrosion	-	0.9352	93.52%
Ames mutagenesis	+	0.6036	60.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7223	72.23%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8956	89.56%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7956	79.56%
Acute Oral Toxicity (c)	I	0.3803	38.03%
Estrogen receptor binding	+	0.7470	74.70%
Androgen receptor binding	+	0.6429	64.29%
Thyroid receptor binding	+	0.6135	61.35%
Glucocorticoid receptor binding	+	0.5622	56.22%
Aromatase binding	+	0.6216	62.16%
PPAR gamma	+	0.6682	66.82%
Honey bee toxicity	-	0.7043	70.43%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9419	94.19%

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	97.72%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.00%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.80%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	89.45%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.98%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.63%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.17%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.56%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.42%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.15%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.10%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.65%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.66%	86.33%
CHEMBL1902	P62942	FK506-binding protein 1A	81.93%	97.05%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.81%	82.69%

Plants that contains it

• Ailanthus altissima

Cross-Links

• PubChem: 162964196
• LOTUS: LTS0212172
• wikiData: Q105125541