[3-[5-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[6-[3,4-dihydroxy-5-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 4d05f922-df59-42e9-8a36-8d8f02c7bffe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3-[5-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-[6-[3,4-dihydroxy-5-(6-hydroxy-2,6-dimethylocta-2,7-dienoyl)oxy-6-methyloxan-2-yl]oxy-2,6-dimethyloct-7-enoyl]oxy-10-[6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC(C)(CCCC(C)C(=O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)O)O)OC(=O)C(=CCCC(C)(C=C)O)C
• SMILES (Isomeric): CC1C(C(C(C(O1)OC(C)(CCCC(C)C(=O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)O)O)O)C)C(=O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C=C)O)O)OC(=O)C(=CCCC(C)(C=C)O)C
• InChI: InChI=1S/C95H152O44/c1-16-90(11,121)26-18-20-40(4)78(119)133-72-41(5)126-84(70(116)65(72)111)139-91(12,17-2)27-19-21-39(3)77(118)131-55-32-95(87(120)138-86-76(64(110)59(105)48(34-97)129-86)137-83-71(117)74(135-82-69(115)62(108)58(104)47(33-96)127-82)73(42(6)125-83)134-81-67(113)60(106)49(35-98)128-81)44(30-88(55,7)8)43-22-23-52-92(13)28-25-54(89(9,10)51(92)24-29-93(52,14)94(43,15)31-53(95)101)132-80-68(114)63(109)61(107)50(130-80)38-124-85-75(57(103)46(100)37-123-85)136-79-66(112)56(102)45(99)36-122-79/h16-17,20,22,39,41-42,44-76,79-86,96-117,121H,1-2,18-19,21,23-38H2,3-15H3
• InChI Key: HQJDTNQUMAVTSG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₅H₁₅₂O₄₄
• Molecular Weight: 1998.20 g/mol
• Exact Mass: 1997.9690029 g/mol
• Topological Polar Surface Area (TPSA): 683.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -4.32
• H-Bond Acceptor: 44
• H-Bond Donor: 23
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8249	82.49%
Caco-2	-	0.8567	85.67%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8531	85.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7483	74.83%
OATP1B3 inhibitior	+	0.8176	81.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9490	94.90%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.7967	79.67%
CYP3A4 substrate	+	0.7649	76.49%
CYP2C9 substrate	-	0.8043	80.43%
CYP2D6 substrate	-	0.8918	89.18%
CYP3A4 inhibition	-	0.7537	75.37%
CYP2C9 inhibition	-	0.8161	81.61%
CYP2C19 inhibition	-	0.9031	90.31%
CYP2D6 inhibition	-	0.9388	93.88%
CYP1A2 inhibition	-	0.9015	90.15%
CYP2C8 inhibition	+	0.8495	84.95%
CYP inhibitory promiscuity	-	0.9487	94.87%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5007	50.07%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.8955	89.55%
Skin irritation	+	0.5192	51.92%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.6378	63.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7282	72.82%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5468	54.68%
skin sensitisation	-	0.8968	89.68%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8947	89.47%
Acute Oral Toxicity (c)	III	0.6807	68.07%
Estrogen receptor binding	-	0.4862	48.62%
Androgen receptor binding	+	0.7693	76.93%
Thyroid receptor binding	+	0.7926	79.26%
Glucocorticoid receptor binding	+	0.8409	84.09%
Aromatase binding	+	0.7861	78.61%
PPAR gamma	+	0.7974	79.74%
Honey bee toxicity	-	0.5997	59.97%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9841	98.41%

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	99.56%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	98.71%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.33%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.82%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.65%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.09%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.38%	96.47%
CHEMBL325	Q13547	Histone deacetylase 1	92.72%	95.92%
CHEMBL3401	O75469	Pregnane X receptor	92.23%	94.73%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.96%	96.90%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.56%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.49%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.47%	86.33%
CHEMBL5028	O14672	ADAM10	90.26%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.29%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.16%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.02%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.43%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.89%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.55%	95.93%
CHEMBL1871	P10275	Androgen Receptor	87.43%	96.43%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.14%	98.75%
CHEMBL4581	P52732	Kinesin-like protein 1	86.96%	93.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.82%	99.17%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.96%	85.31%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.30%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.20%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.78%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.76%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.50%	95.89%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.40%	89.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.05%	93.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.04%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.96%	94.45%
CHEMBL4302	P08183	P-glycoprotein 1	82.57%	92.98%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.47%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.36%	97.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.06%	92.94%
CHEMBL4683	Q12884	Fibroblast activation protein alpha	81.20%	93.07%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	80.95%	95.44%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.83%	90.08%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.62%	97.47%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.32%	95.71%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.16%	91.24%

Plants that contains it

• Albizia procera

Cross-Links

• PubChem: 85176234
• LOTUS: LTS0006668
• wikiData: Q105032269