Hymexelsin

Details

• Internal ID: 17687bda-ce31-4a8c-8773-76bed08c0728
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides
• IUPAC Name: 7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one
• SMILES (Canonical): COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O
• InChI: InChI=1S/C21H26O13/c1-29-11-4-9-2-3-14(23)32-10(9)5-12(11)33-19-17(26)16(25)15(24)13(34-19)6-30-20-18(27)21(28,7-22)8-31-20/h2-5,13,15-20,22,24-28H,6-8H2,1H3/t13-,15-,16+,17-,18+,19-,20-,21-/m1/s1
• InChI Key: DCERMUGUBKSKBM-DSEJFMNZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₁₃
• Molecular Weight: 486.40 g/mol
• Exact Mass: 486.13734088 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): -2.55
• H-Bond Acceptor: 13
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

• MEGxp0_002030
• ACon0_001072
• AKOS040763012
• NCGC00385834-01!7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6382	63.82%
Caco-2	-	0.8830	88.30%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.6141	61.41%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5694	56.94%
P-glycoprotein inhibitior	-	0.6807	68.07%
P-glycoprotein substrate	-	0.5435	54.35%
CYP3A4 substrate	+	0.6163	61.63%
CYP2C9 substrate	-	0.8282	82.82%
CYP2D6 substrate	-	0.8536	85.36%
CYP3A4 inhibition	-	0.8936	89.36%
CYP2C9 inhibition	-	0.9217	92.17%
CYP2C19 inhibition	-	0.8266	82.66%
CYP2D6 inhibition	-	0.8933	89.33%
CYP1A2 inhibition	-	0.8830	88.30%
CYP2C8 inhibition	+	0.4834	48.34%
CYP inhibitory promiscuity	-	0.8732	87.32%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5581	55.81%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9439	94.39%
Skin irritation	-	0.8162	81.62%
Skin corrosion	-	0.9522	95.22%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3967	39.67%
Micronuclear	+	0.5174	51.74%
Hepatotoxicity	-	0.6798	67.98%
skin sensitisation	-	0.8536	85.36%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7287	72.87%
Acute Oral Toxicity (c)	III	0.6449	64.49%
Estrogen receptor binding	+	0.7994	79.94%
Androgen receptor binding	-	0.4936	49.36%
Thyroid receptor binding	+	0.5449	54.49%
Glucocorticoid receptor binding	+	0.6263	62.63%
Aromatase binding	+	0.6930	69.30%
PPAR gamma	+	0.7169	71.69%
Honey bee toxicity	-	0.8380	83.80%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.7280	72.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.14%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.60%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.16%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.36%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.36%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.57%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.29%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.94%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.16%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.67%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.69%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.53%	95.83%
CHEMBL1937	Q92769	Histone deacetylase 2	83.75%	94.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.22%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.59%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.31%	89.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.23%	86.92%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.72%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	81.54%	95.93%
CHEMBL4581	P52732	Kinesin-like protein 1	81.17%	93.18%
CHEMBL4208	P20618	Proteasome component C5	80.81%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.25%	90.71%

Plants that contains it

• Canthium berberidifolium
• Catunaregam obovata
• Hymenodictyon floribundum
• Hymenodictyon orixense
• Kitagawia praeruptora
• Morus nigra
• Neonauclea sessilifolia
• Tamilnadia uliginosa

Cross-Links

• PubChem: 14136086
• LOTUS: LTS0035587
• wikiData: Q104975234