Jatamanin D

Details

• Internal ID: c2b1f05b-10be-4899-96f3-5db424a193cf
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,3S,4S,6S,7S,8R)-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decane-4,8-diol
• SMILES (Canonical): CC12C(CC3C1C(OC(C3=C)O2)O)O
• SMILES (Isomeric): C[C@@]12[C@H](C[C@H]3[C@@H]1[C@@H](O[C@H](C3=C)O2)O)O
• InChI: InChI=1S/C10H14O4/c1-4-5-3-6(11)10(2)7(5)8(12)13-9(4)14-10/h5-9,11-12H,1,3H2,2H3/t5-,6+,7-,8-,9+,10-/m1/s1
• InChI Key: HFDYHSZMLSPEAI-PIAOCPBHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₄
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.08920892 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): 0.00
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• CHEMBL1096297
• SCHEMBL29426130

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9448	94.48%
Caco-2	-	0.8115	81.15%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4681	46.81%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8969	89.69%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9818	98.18%
P-glycoprotein inhibitior	-	0.9515	95.15%
P-glycoprotein substrate	-	0.8804	88.04%
CYP3A4 substrate	+	0.5465	54.65%
CYP2C9 substrate	-	0.8057	80.57%
CYP2D6 substrate	-	0.8002	80.02%
CYP3A4 inhibition	-	0.8351	83.51%
CYP2C9 inhibition	-	0.8850	88.50%
CYP2C19 inhibition	-	0.8090	80.90%
CYP2D6 inhibition	-	0.9173	91.73%
CYP1A2 inhibition	-	0.7981	79.81%
CYP2C8 inhibition	-	0.7620	76.20%
CYP inhibitory promiscuity	-	0.8726	87.26%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4456	44.56%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.8885	88.85%
Skin irritation	-	0.5503	55.03%
Skin corrosion	-	0.8676	86.76%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6919	69.19%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5565	55.65%
skin sensitisation	-	0.7414	74.14%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7068	70.68%
Acute Oral Toxicity (c)	I	0.3516	35.16%
Estrogen receptor binding	-	0.5951	59.51%
Androgen receptor binding	-	0.5203	52.03%
Thyroid receptor binding	-	0.6218	62.18%
Glucocorticoid receptor binding	-	0.6241	62.41%
Aromatase binding	-	0.7045	70.45%
PPAR gamma	-	0.6898	68.98%
Honey bee toxicity	-	0.8320	83.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8418	84.18%

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	91.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.43%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.50%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.45%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.58%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.01%	95.93%
CHEMBL1951	P21397	Monoamine oxidase A	80.60%	91.49%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.36%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.22%	92.94%

Plants that contains it

• Valeriana jatamansi

Cross-Links

• PubChem: 46886738
• NPASS: NPC170392