Jatamanin M

Details

• Internal ID: 52649a47-34e4-44af-9219-cce278cb43c4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: [(1S,4S)-3-formyl-4-hydroxy-2-(hydroxymethyl)-4-(3-oxoprop-1-en-2-yl)cyclopent-2-en-1-yl] acetate
• InChI: InChI=1S/C12H14O6/c1-7(4-13)12(17)3-11(18-8(2)16)9(5-14)10(12)6-15/h4,6,11,14,17H,1,3,5H2,2H3/t11-,12-/m0/s1
• InChI Key: GJOKUHOJKKOIEW-RYUDHWBXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₆
• Molecular Weight: 254.24 g/mol
• Exact Mass: 254.07903816 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -0.70
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL1097609
• SCHEMBL29425980

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9166	91.66%
Caco-2	-	0.8649	86.49%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8274	82.74%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.8914	89.14%
OATP1B3 inhibitior	+	0.9526	95.26%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7938	79.38%
P-glycoprotein inhibitior	-	0.9370	93.70%
P-glycoprotein substrate	-	0.7226	72.26%
CYP3A4 substrate	+	0.5581	55.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9009	90.09%
CYP3A4 inhibition	-	0.8547	85.47%
CYP2C9 inhibition	-	0.8561	85.61%
CYP2C19 inhibition	-	0.8334	83.34%
CYP2D6 inhibition	-	0.9213	92.13%
CYP1A2 inhibition	-	0.8693	86.93%
CYP2C8 inhibition	-	0.8949	89.49%
CYP inhibitory promiscuity	-	0.9414	94.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.6872	68.72%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.5925	59.25%
Skin irritation	-	0.6457	64.57%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7612	76.12%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5475	54.75%
skin sensitisation	-	0.7297	72.97%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6473	64.73%
Acute Oral Toxicity (c)	III	0.6587	65.87%
Estrogen receptor binding	-	0.5813	58.13%
Androgen receptor binding	-	0.6696	66.96%
Thyroid receptor binding	-	0.6875	68.75%
Glucocorticoid receptor binding	-	0.4840	48.40%
Aromatase binding	-	0.6605	66.05%
PPAR gamma	-	0.6547	65.47%
Honey bee toxicity	-	0.7443	74.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9498	94.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.14%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.65%	97.25%
CHEMBL4208	P20618	Proteasome component C5	84.71%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.59%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.48%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.24%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.12%	91.24%

Plants that contains it

• Valeriana jatamansi

Cross-Links

• PubChem: 46211186
• NPASS: NPC27491