Jatamanin B

Details

• Internal ID: af811d0c-418e-4d92-a5f1-8e6e91d05d35
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one
• InChI: InChI=1S/C10H12O4/c1-4-5-3-6(11)10(2)7(5)8(12)13-9(4)14-10/h5-7,9,11H,1,3H2,2H3/t5-,6+,7-,9+,10-/m1/s1
• InChI Key: BGWXCNUGXLABMC-GKVHRYEBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.21
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL1096295
• SCHEMBL29425945

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	-	0.6804	68.04%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5065	50.65%
OATP2B1 inhibitior	-	0.8518	85.18%
OATP1B1 inhibitior	+	0.8997	89.97%
OATP1B3 inhibitior	+	0.9529	95.29%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9773	97.73%
P-glycoprotein inhibitior	-	0.9479	94.79%
P-glycoprotein substrate	-	0.8593	85.93%
CYP3A4 substrate	+	0.5688	56.88%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8357	83.57%
CYP3A4 inhibition	-	0.6139	61.39%
CYP2C9 inhibition	-	0.9447	94.47%
CYP2C19 inhibition	-	0.8538	85.38%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	-	0.8111	81.11%
CYP2C8 inhibition	-	0.9074	90.74%
CYP inhibitory promiscuity	-	0.9452	94.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.4905	49.05%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.6630	66.30%
Skin irritation	+	0.5095	50.95%
Skin corrosion	-	0.8498	84.98%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7974	79.74%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.6336	63.36%
skin sensitisation	-	0.6682	66.82%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.7312	73.12%
Acute Oral Toxicity (c)	III	0.3430	34.30%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.5483	54.83%
Thyroid receptor binding	-	0.7280	72.80%
Glucocorticoid receptor binding	-	0.5200	52.00%
Aromatase binding	-	0.7582	75.82%
PPAR gamma	-	0.7392	73.92%
Honey bee toxicity	-	0.7813	78.13%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8684	86.84%

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	90.63%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.95%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.94%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.60%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.96%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.00%	100.00%
CHEMBL1871	P10275	Androgen Receptor	82.73%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.65%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	81.48%	94.75%

Plants that contains it

• Valeriana jatamansi

Cross-Links

• PubChem: 46886736
• NPASS: NPC262020