Jatamanin E

Details

• Internal ID: 6193c2dd-1f42-49c9-b037-6813a8a36e90
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,3S,4S,6R,7S,10S)-4-hydroxy-10-(hydroxymethyl)-3-methyl-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one
• InChI: InChI=1S/C10H14O5/c1-10-6(12)2-4-5(3-11)9(15-10)14-8(13)7(4)10/h4-7,9,11-12H,2-3H2,1H3/t4-,5-,6+,7-,9+,10-/m1/s1
• InChI Key: ATFJUGCMEQBNLH-DMJNSNJUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₅
• Molecular Weight: 214.21 g/mol
• Exact Mass: 214.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.74
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• CHEMBL1096298
• SCHEMBL29425995

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8771	87.71%
Caco-2	-	0.7883	78.83%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5587	55.87%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9140	91.40%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9786	97.86%
P-glycoprotein inhibitior	-	0.9576	95.76%
P-glycoprotein substrate	-	0.8497	84.97%
CYP3A4 substrate	+	0.5404	54.04%
CYP2C9 substrate	-	0.8133	81.33%
CYP2D6 substrate	-	0.8337	83.37%
CYP3A4 inhibition	-	0.9280	92.80%
CYP2C9 inhibition	-	0.9392	93.92%
CYP2C19 inhibition	-	0.9136	91.36%
CYP2D6 inhibition	-	0.9528	95.28%
CYP1A2 inhibition	-	0.8795	87.95%
CYP2C8 inhibition	-	0.9319	93.19%
CYP inhibitory promiscuity	-	0.9532	95.32%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5871	58.71%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.9334	93.34%
Skin irritation	-	0.6696	66.96%
Skin corrosion	-	0.9197	91.97%
Ames mutagenesis	-	0.6915	69.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.7374	73.74%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5262	52.62%
skin sensitisation	-	0.8976	89.76%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7048	70.48%
Acute Oral Toxicity (c)	III	0.4094	40.94%
Estrogen receptor binding	+	0.6825	68.25%
Androgen receptor binding	+	0.5444	54.44%
Thyroid receptor binding	-	0.6830	68.30%
Glucocorticoid receptor binding	-	0.5785	57.85%
Aromatase binding	-	0.8029	80.29%
PPAR gamma	-	0.7180	71.80%
Honey bee toxicity	-	0.8425	84.25%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.4601	46.01%

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	93.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.62%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.33%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.47%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.58%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.61%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.33%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.62%	95.93%

Plants that contains it

• Valeriana jatamansi

Cross-Links

• PubChem: 46886739
• NPASS: NPC186826