Jatamanin C

Details

• Internal ID: 0e475129-308e-4cfc-b041-bbb574b14477
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1S,3S,4S,6S,7R)-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-4-ol
• SMILES (Canonical): CC12C(CC3C1COC(C3=C)O2)O
• SMILES (Isomeric): C[C@@]12[C@H](C[C@H]3[C@@H]1CO[C@H](C3=C)O2)O
• InChI: InChI=1S/C10H14O3/c1-5-6-3-8(11)10(2)7(6)4-12-9(5)13-10/h6-9,11H,1,3-4H2,2H3/t6-,7+,8+,9+,10+/m1/s1
• InChI Key: ULRBKGCIGBUVLG-MBGOZMDMSA-N
• Popularity: 1 reference 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): 38.70 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.68
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL1096296

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9788	97.88%
Caco-2	-	0.6193	61.93%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5221	52.21%
OATP2B1 inhibitior	-	0.8503	85.03%
OATP1B1 inhibitior	+	0.8970	89.70%
OATP1B3 inhibitior	+	0.9607	96.07%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9788	97.88%
P-glycoprotein inhibitior	-	0.9629	96.29%
P-glycoprotein substrate	-	0.8264	82.64%
CYP3A4 substrate	+	0.5610	56.10%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7560	75.60%
CYP3A4 inhibition	-	0.9032	90.32%
CYP2C9 inhibition	-	0.9004	90.04%
CYP2C19 inhibition	-	0.7677	76.77%
CYP2D6 inhibition	-	0.9341	93.41%
CYP1A2 inhibition	-	0.7463	74.63%
CYP2C8 inhibition	-	0.8106	81.06%
CYP inhibitory promiscuity	-	0.9247	92.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5852	58.52%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6169	61.69%
Skin corrosion	-	0.9272	92.72%
Ames mutagenesis	+	0.5172	51.72%
Human Ether-a-go-go-Related Gene inhibition	-	0.6683	66.83%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7694	76.94%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6965	69.65%
Acute Oral Toxicity (c)	III	0.3558	35.58%
Estrogen receptor binding	-	0.5398	53.98%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.7451	74.51%
Glucocorticoid receptor binding	-	0.5380	53.80%
Aromatase binding	-	0.7530	75.30%
PPAR gamma	-	0.6652	66.52%
Honey bee toxicity	-	0.7431	74.31%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9392	93.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	93.43%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.32%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.72%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.29%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.27%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.38%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.97%	92.94%
CHEMBL1871	P10275	Androgen Receptor	82.12%	96.43%

Plants that contains it

• Valeriana jatamansi

Cross-Links

• PubChem: 46886737
• NPASS: NPC138530