Jatamanin K

Details

• Internal ID: 72d89967-b670-4128-b5c8-034d73843cf7
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: [(3aR,6aR)-6a-(hydroxymethyl)-3-methylidene-3a,4-dihydrocyclopenta[b]furan-6-yl]methanol
• InChI: InChI=1S/C10H14O3/c1-7-5-13-10(6-12)8(4-11)2-3-9(7)10/h2,9,11-12H,1,3-6H2/t9-,10+/m1/s1
• InChI Key: IBWYIXZIEIPGJL-ZJUUUORDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): 0.24
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• CHEMBL1097607
• SCHEMBL29426099

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9413	94.13%
Caco-2	-	0.8098	80.98%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4747	47.47%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.9604	96.04%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8818	88.18%
P-glycoprotein inhibitior	-	0.9761	97.61%
P-glycoprotein substrate	-	0.9209	92.09%
CYP3A4 substrate	-	0.5651	56.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6621	66.21%
CYP3A4 inhibition	-	0.9489	94.89%
CYP2C9 inhibition	-	0.8244	82.44%
CYP2C19 inhibition	-	0.6961	69.61%
CYP2D6 inhibition	-	0.9211	92.11%
CYP1A2 inhibition	-	0.7648	76.48%
CYP2C8 inhibition	-	0.9429	94.29%
CYP inhibitory promiscuity	-	0.6037	60.37%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5054	50.54%
Eye corrosion	-	0.9498	94.98%
Eye irritation	+	0.8000	80.00%
Skin irritation	-	0.6820	68.20%
Skin corrosion	-	0.8351	83.51%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6101	61.01%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.6051	60.51%
skin sensitisation	-	0.7522	75.22%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.6507	65.07%
Acute Oral Toxicity (c)	III	0.4924	49.24%
Estrogen receptor binding	-	0.8787	87.87%
Androgen receptor binding	-	0.5821	58.21%
Thyroid receptor binding	-	0.8221	82.21%
Glucocorticoid receptor binding	-	0.6462	64.62%
Aromatase binding	-	0.7771	77.71%
PPAR gamma	-	0.7442	74.42%
Honey bee toxicity	-	0.8565	85.65%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.6816	68.16%

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	96.97%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.56%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.96%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.87%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.15%	97.25%

Plants that contains it

• Valeriana jatamansi

Cross-Links

• PubChem: 46211184
• NPASS: NPC257819