Dictamnoside E

Details

• Internal ID: aaaa7a0f-67f2-4fc9-987a-c3d8f4a49d93
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1S,3S,3aS,4R,8aS)-3,4-dihydroxy-1,4-dimethyl-2,3,3a,5,6,8a-hexahydroazulen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(CCC=CC2C1C(CC2(C)OC3C(C(C(C(O3)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@]1(CCC=C[C@H]2[C@H]1[C@H](C[C@]2(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
• InChI: InChI=1S/C18H30O8/c1-17(24)6-4-3-5-9-12(17)10(20)7-18(9,2)26-16-15(23)14(22)13(21)11(8-19)25-16/h3,5,9-16,19-24H,4,6-8H2,1-2H3/t9-,10-,11+,12-,13+,14-,15+,16-,17+,18-/m0/s1
• InChI Key: AHBFIAOFVNMQGM-RGLDJICNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₈
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.19406791 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.34
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6296	62.96%
Caco-2	-	0.7814	78.14%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5588	55.88%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8878	88.78%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9610	96.10%
P-glycoprotein inhibitior	-	0.8483	84.83%
P-glycoprotein substrate	-	0.8610	86.10%
CYP3A4 substrate	+	0.6302	63.02%
CYP2C9 substrate	-	0.8020	80.20%
CYP2D6 substrate	-	0.8390	83.90%
CYP3A4 inhibition	-	0.9179	91.79%
CYP2C9 inhibition	-	0.8743	87.43%
CYP2C19 inhibition	-	0.8700	87.00%
CYP2D6 inhibition	-	0.9498	94.98%
CYP1A2 inhibition	-	0.8098	80.98%
CYP2C8 inhibition	-	0.7308	73.08%
CYP inhibitory promiscuity	-	0.9528	95.28%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7360	73.60%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9888	98.88%
Skin irritation	-	0.6674	66.74%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7509	75.09%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7403	74.03%
skin sensitisation	-	0.8964	89.64%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6836	68.36%
Acute Oral Toxicity (c)	I	0.4079	40.79%
Estrogen receptor binding	-	0.5056	50.56%
Androgen receptor binding	-	0.5775	57.75%
Thyroid receptor binding	+	0.6244	62.44%
Glucocorticoid receptor binding	+	0.5622	56.22%
Aromatase binding	+	0.6763	67.63%
PPAR gamma	+	0.5643	56.43%
Honey bee toxicity	-	0.7532	75.32%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.6786	67.86%

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	97.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.35%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.85%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.47%	96.61%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.24%	95.83%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.67%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.22%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.83%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.04%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.22%	86.33%
CHEMBL4208	P20618	Proteasome component C5	85.16%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.59%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.15%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.89%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.10%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.29%	95.50%

Plants that contains it

• Ageratina saltillensis
• Dictamnus dasycarpus
• Esenbeckia hartmanii
• Grewia villosa
• Salta triflora
• Salvia polystachya
• Trifolium montanum

Cross-Links

• PubChem: 101938836
• NPASS: NPC113740
• LOTUS: LTS0192487
• wikiData: Q104912157