kahiricoside III

Details

• Internal ID: 206aa079-3b38-4600-b0f6-4bfa4316532f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14R,15R,16R)-9,14-dihydroxy-15-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
• InChI: InChI=1S/C38H62O10/c1-20(17-39)9-8-10-21(2)28-24(43)16-36(7)26-15-23(42)32-34(4,5)27(11-12-38(32)19-37(26,38)14-13-35(28,36)6)48-33-31(46-22(3)41)30(45)29(44)25(18-40)47-33/h9,21,23-33,39-40,42-45H,8,10-19H2,1-7H3/b20-9+/t21-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32+,33+,35-,36+,37+,38-/m1/s1
• InChI Key: HTFXGXDOSNTRNI-QMNMOEQPSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₀
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.43429817 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 3.48
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8209	82.09%
Caco-2	-	0.8666	86.66%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7663	76.63%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.7808	78.08%
OATP1B3 inhibitior	+	0.8637	86.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7026	70.26%
BSEP inhibitior	+	0.6382	63.82%
P-glycoprotein inhibitior	+	0.7861	78.61%
P-glycoprotein substrate	-	0.5213	52.13%
CYP3A4 substrate	+	0.7261	72.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.9204	92.04%
CYP2C9 inhibition	-	0.6422	64.22%
CYP2C19 inhibition	-	0.8234	82.34%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.8238	82.38%
CYP2C8 inhibition	+	0.5314	53.14%
CYP inhibitory promiscuity	-	0.9232	92.32%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7143	71.43%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9208	92.08%
Skin irritation	-	0.6128	61.28%
Skin corrosion	-	0.9416	94.16%
Ames mutagenesis	-	0.7578	75.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7293	72.93%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7692	76.92%
skin sensitisation	-	0.8766	87.66%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7649	76.49%
Acute Oral Toxicity (c)	I	0.4422	44.22%
Estrogen receptor binding	+	0.6459	64.59%
Androgen receptor binding	+	0.7615	76.15%
Thyroid receptor binding	-	0.6108	61.08%
Glucocorticoid receptor binding	+	0.7088	70.88%
Aromatase binding	+	0.7042	70.42%
PPAR gamma	+	0.6766	67.66%
Honey bee toxicity	-	0.6502	65.02%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9556	95.56%

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	97.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.19%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.79%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.85%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.16%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.87%	98.95%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.55%	95.58%
CHEMBL340	P08684	Cytochrome P450 3A4	90.54%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.76%	96.38%
CHEMBL284	P27487	Dipeptidyl peptidase IV	89.23%	95.69%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.08%	89.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.86%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.49%	89.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.97%	82.50%
CHEMBL237	P41145	Kappa opioid receptor	87.37%	98.10%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	86.25%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.15%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	86.13%	97.79%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.94%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.50%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.28%	96.77%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.16%	95.36%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.98%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	84.80%	92.50%
CHEMBL226	P30542	Adenosine A1 receptor	84.62%	95.93%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.50%	94.08%
CHEMBL268	P43235	Cathepsin K	84.12%	96.85%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.04%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.64%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.64%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.61%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.57%	93.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.26%	99.17%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.82%	95.71%
CHEMBL2514	O95665	Neurotensin receptor 2	81.76%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.51%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.48%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	80.99%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.92%	94.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.84%	94.62%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.75%	96.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.46%	92.88%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.32%	94.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.19%	96.47%

Plants that contains it

• Astragalus kahiricus

Cross-Links

• PubChem: 101361816
• LOTUS: LTS0267411
• wikiData: Q105033424