Jatamanin J

Details

• Internal ID: a36ed9dd-0f2d-42f2-90a7-534d638e8742
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: (1S,2S,4S,5R)-5-(hydroxymethyl)-4-(3-hydroxyprop-1-en-2-yl)-1-methylcyclopentane-1,2-diol
• SMILES (Canonical): CC1(C(CC(C1CO)C(=C)CO)O)O
• SMILES (Isomeric): C[C@]1([C@H](C[C@@H]([C@@H]1CO)C(=C)CO)O)O
• InChI: InChI=1S/C10H18O4/c1-6(4-11)7-3-9(13)10(2,14)8(7)5-12/h7-9,11-14H,1,3-5H2,2H3/t7-,8+,9+,10+/m1/s1
• InChI Key: ZHKYTTFZXBSTEE-KATARQTJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₄
• Molecular Weight: 202.25 g/mol
• Exact Mass: 202.12050905 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.72
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• CHEMBL1095564

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7452	74.52%
Caco-2	-	0.9106	91.06%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5687	56.87%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9533	95.33%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8588	85.88%
BSEP inhibitior	-	0.9619	96.19%
P-glycoprotein inhibitior	-	0.9760	97.60%
P-glycoprotein substrate	-	0.8679	86.79%
CYP3A4 substrate	-	0.5101	51.01%
CYP2C9 substrate	-	0.7954	79.54%
CYP2D6 substrate	-	0.7871	78.71%
CYP3A4 inhibition	-	0.9797	97.97%
CYP2C9 inhibition	-	0.8647	86.47%
CYP2C19 inhibition	-	0.8423	84.23%
CYP2D6 inhibition	-	0.9109	91.09%
CYP1A2 inhibition	-	0.8578	85.78%
CYP2C8 inhibition	-	0.9479	94.79%
CYP inhibitory promiscuity	-	0.9643	96.43%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7036	70.36%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.5860	58.60%
Skin irritation	-	0.7206	72.06%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5882	58.82%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5103	51.03%
skin sensitisation	-	0.7725	77.25%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6098	60.98%
Acute Oral Toxicity (c)	III	0.5809	58.09%
Estrogen receptor binding	-	0.6186	61.86%
Androgen receptor binding	-	0.6056	60.56%
Thyroid receptor binding	-	0.7601	76.01%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.7893	78.93%
PPAR gamma	-	0.7400	74.00%
Honey bee toxicity	-	0.8788	87.88%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8504	85.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.85%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.34%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	90.16%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.94%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.76%	96.61%
CHEMBL206	P03372	Estrogen receptor alpha	89.61%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.49%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.78%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.56%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.54%	91.24%
CHEMBL2996	Q05655	Protein kinase C delta	81.30%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.85%	95.50%

Plants that contains it

• Patrinia scabiosifolia
• Patrinia scabra
• Valeriana jatamansi

Cross-Links

• PubChem: 46211183
• NPASS: NPC296014
• LOTUS: LTS0084413
• wikiData: Q105375825