6-[[3a-Carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Details

• Internal ID: 080c13dd-22e0-45d7-bd47-b1a88dc94abd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[3a-carboxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• InChI: InChI=1S/C41H64O14/c1-19(2)20-9-14-41(36(50)51)16-15-39(5)21(26(20)41)7-8-24-37(3)12-11-25(38(4,18-42)23(37)10-13-40(24,39)6)53-35-32(29(46)28(45)31(54-35)33(48)49)55-34-30(47)27(44)22(43)17-52-34/h20-32,34-35,42-47H,1,7-18H2,2-6H3,(H,48,49)(H,50,51)
• InChI Key: NANKEPGNLQLYNF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₄
• Molecular Weight: 780.90 g/mol
• Exact Mass: 780.42960671 g/mol
• Topological Polar Surface Area (TPSA): 233.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6584	65.84%
Caco-2	-	0.8870	88.70%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7734	77.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8663	86.63%
OATP1B3 inhibitior	+	0.8845	88.45%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6298	62.98%
BSEP inhibitior	-	0.4739	47.39%
P-glycoprotein inhibitior	+	0.7465	74.65%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7348	73.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8798	87.98%
CYP3A4 inhibition	-	0.8497	84.97%
CYP2C9 inhibition	-	0.9019	90.19%
CYP2C19 inhibition	-	0.9180	91.80%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.9138	91.38%
CYP2C8 inhibition	+	0.7534	75.34%
CYP inhibitory promiscuity	-	0.9681	96.81%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6641	66.41%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9120	91.20%
Skin irritation	+	0.5458	54.58%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7424	74.24%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.7559	75.59%
skin sensitisation	-	0.9206	92.06%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7774	77.74%
Acute Oral Toxicity (c)	I	0.4943	49.43%
Estrogen receptor binding	+	0.7457	74.57%
Androgen receptor binding	+	0.7554	75.54%
Thyroid receptor binding	-	0.6547	65.47%
Glucocorticoid receptor binding	+	0.6246	62.46%
Aromatase binding	+	0.6627	66.27%
PPAR gamma	+	0.7320	73.20%
Honey bee toxicity	-	0.6548	65.48%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9713	97.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL233	P35372	Mu opioid receptor	94.33%	97.93%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	93.18%	91.83%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.75%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.77%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.83%	86.33%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	88.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.95%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.80%	91.24%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	87.42%	87.16%
CHEMBL340	P08684	Cytochrome P450 3A4	87.14%	91.19%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.09%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.85%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	85.64%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.47%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.22%	94.33%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	85.17%	85.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.37%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.82%	95.50%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.60%	100.00%
CHEMBL5028	O14672	ADAM10	83.55%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.24%	99.17%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.86%	97.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.85%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.72%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.22%	96.77%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.19%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.11%	97.25%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.00%	82.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.74%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.42%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.07%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.87%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.56%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.40%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85175396
• LOTUS: LTS0214153
• wikiData: Q105176424