Hoduloside V

Details

• Internal ID: debb546e-1607-4988-ae7b-21dee867037b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[5-hydroxy-6-(hydroxymethyl)-2-[[16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
• InChI: InChI=1S/C48H78O18/c1-21(2)15-23-16-46(8,58)39-24-9-10-28-44(6)13-12-29(43(4,5)27(44)11-14-45(28,7)47(24)19-48(39,66-23)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)26(18-50)62-42)64-41-36(57)34(55)31(52)25(17-49)61-41/h15,22-42,49-58H,9-14,16-20H2,1-8H3
• InChI Key: KACKPLBDQGQNSX-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₈
• Molecular Weight: 943.10 g/mol
• Exact Mass: 942.51881563 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 0.36
• H-Bond Acceptor: 18
• H-Bond Donor: 10
• Rotatable Bonds: 9

Synonyms

• DTXSID301100024
• (3beta,16beta,23R)-16,23:16,30-Diepoxy-20-hydroxy-13-methyldammar-24-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[beta-D-glucopyranosyl-(1-->3)]-beta-D-glucopyranoside
• 146445-92-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7395	73.95%
Caco-2	-	0.8877	88.77%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7487	74.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8446	84.46%
OATP1B3 inhibitior	+	0.8885	88.85%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.6934	69.34%
P-glycoprotein inhibitior	+	0.7562	75.62%
P-glycoprotein substrate	-	0.5115	51.15%
CYP3A4 substrate	+	0.7429	74.29%
CYP2C9 substrate	-	0.7915	79.15%
CYP2D6 substrate	-	0.8348	83.48%
CYP3A4 inhibition	-	0.9226	92.26%
CYP2C9 inhibition	-	0.8642	86.42%
CYP2C19 inhibition	-	0.9010	90.10%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.9012	90.12%
CYP2C8 inhibition	+	0.7181	71.81%
CYP inhibitory promiscuity	-	0.9197	91.97%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5717	57.17%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9050	90.50%
Skin irritation	-	0.5769	57.69%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8259	82.59%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.8994	89.94%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.8358	83.58%
Acute Oral Toxicity (c)	I	0.6698	66.98%
Estrogen receptor binding	+	0.7710	77.10%
Androgen receptor binding	+	0.7619	76.19%
Thyroid receptor binding	-	0.5507	55.07%
Glucocorticoid receptor binding	+	0.6752	67.52%
Aromatase binding	+	0.6659	66.59%
PPAR gamma	+	0.7626	76.26%
Honey bee toxicity	-	0.5718	57.18%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9306	93.06%

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	96.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.76%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.94%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	91.80%	94.75%
CHEMBL325	Q13547	Histone deacetylase 1	90.91%	95.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.12%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.91%	91.24%
CHEMBL226	P30542	Adenosine A1 receptor	89.90%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.54%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.69%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.29%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.50%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.24%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.01%	97.47%
CHEMBL3589	P55263	Adenosine kinase	86.90%	98.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.77%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.94%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.57%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.40%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.13%	97.25%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.89%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.73%	97.36%
CHEMBL237	P41145	Kappa opioid receptor	82.79%	98.10%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.33%	97.86%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.98%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.34%	100.00%
CHEMBL4072	P07858	Cathepsin B	81.24%	93.67%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.04%	95.36%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.99%	98.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.69%	96.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.53%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.27%	92.62%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.25%	99.17%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.16%	98.99%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.07%	97.50%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.00%	91.03%

Plants that contains it

• Hovenia dulcis
• Isodon lophanthoides

Cross-Links

• PubChem: 73204031
• LOTUS: LTS0094392
• wikiData: Q105371127