[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Details

• Internal ID: bec7027c-aa4d-4fd5-8b38-2578b5195fd4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES (Canonical): CC(=C)C1CCC2(C1C3CCC4C5(CC(C(C(C5C(CC4(C3(CC2)C)C)O)(C)C)O)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC(=C)C1CCC2(C1C3CCC4C5(CC(C(C(C5C(CC4(C3(CC2)C)C)O)(C)C)O)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
• InChI: InChI=1S/C36H58O10/c1-17(2)18-10-11-36(31(44)46-30-27(42)26(41)25(40)22(16-37)45-30)13-12-34(6)19(24(18)36)8-9-23-33(5)14-21(39)29(43)32(3,4)28(33)20(38)15-35(23,34)7/h18-30,37-43H,1,8-16H2,2-7H3
• InChI Key: YFVXYEDHMANDIJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₈O₁₀
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.40299804 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8577	85.77%
Caco-2	-	0.8480	84.80%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.7863	78.63%
OATP2B1 inhibitior	-	0.5825	58.25%
OATP1B1 inhibitior	+	0.8574	85.74%
OATP1B3 inhibitior	+	0.8061	80.61%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7318	73.18%
BSEP inhibitior	-	0.8188	81.88%
P-glycoprotein inhibitior	+	0.6317	63.17%
P-glycoprotein substrate	-	0.6018	60.18%
CYP3A4 substrate	+	0.7073	70.73%
CYP2C9 substrate	-	0.8050	80.50%
CYP2D6 substrate	-	0.8436	84.36%
CYP3A4 inhibition	-	0.8229	82.29%
CYP2C9 inhibition	-	0.7418	74.18%
CYP2C19 inhibition	-	0.8450	84.50%
CYP2D6 inhibition	-	0.9353	93.53%
CYP1A2 inhibition	-	0.7982	79.82%
CYP2C8 inhibition	+	0.6309	63.09%
CYP inhibitory promiscuity	-	0.9145	91.45%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7335	73.35%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9186	91.86%
Skin irritation	+	0.5221	52.21%
Skin corrosion	-	0.9427	94.27%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7690	76.90%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8895	88.95%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8035	80.35%
Acute Oral Toxicity (c)	III	0.5059	50.59%
Estrogen receptor binding	+	0.6543	65.43%
Androgen receptor binding	+	0.7543	75.43%
Thyroid receptor binding	-	0.5700	57.00%
Glucocorticoid receptor binding	+	0.6284	62.84%
Aromatase binding	+	0.6483	64.83%
PPAR gamma	+	0.6321	63.21%
Honey bee toxicity	-	0.6642	66.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9799	97.99%

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	98.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.44%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.26%	83.82%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.34%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.22%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.41%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.03%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.75%	97.25%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.35%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.99%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	88.60%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.87%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.98%	95.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.91%	82.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.85%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	84.39%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.98%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.92%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	83.62%	95.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.09%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.97%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.57%	97.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.31%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.18%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.16%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.85%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.07%	96.38%

Plants that contains it

• Combretum fruticosum
• Combretum punctatum

Cross-Links

• PubChem: 85137241
• LOTUS: LTS0182591
• wikiData: Q105347835