2,12-Dihydroxy-4,6a,6b,11,12,14b-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: aae5581b-87ae-453b-a3c5-2452f905f6c0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• InChI: InChI=1S/C42H66O17/c1-18-9-12-42(36(54)59-34-30(51)28(49)26(47)22(17-44)57-34)14-13-38(3)19(31(42)41(18,6)55)7-8-23-37(2)15-20(45)32(40(5,35(52)53)24(37)10-11-39(23,38)4)58-33-29(50)27(48)25(46)21(16-43)56-33/h7,18,20-34,43-51,55H,8-17H2,1-6H3,(H,52,53)
• InChI Key: FHUNCYOOILUKPN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₇
• Molecular Weight: 843.00 g/mol
• Exact Mass: 842.43000063 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): -0.68
• H-Bond Acceptor: 16
• H-Bond Donor: 11
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6935	69.35%
Caco-2	-	0.8828	88.28%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8439	84.39%
OATP2B1 inhibitior	-	0.8738	87.38%
OATP1B1 inhibitior	+	0.8116	81.16%
OATP1B3 inhibitior	-	0.3315	33.15%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5298	52.98%
BSEP inhibitior	+	0.5984	59.84%
P-glycoprotein inhibitior	+	0.7435	74.35%
P-glycoprotein substrate	-	0.5902	59.02%
CYP3A4 substrate	+	0.7032	70.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8811	88.11%
CYP3A4 inhibition	-	0.8440	84.40%
CYP2C9 inhibition	-	0.9283	92.83%
CYP2C19 inhibition	-	0.9358	93.58%
CYP2D6 inhibition	-	0.9547	95.47%
CYP1A2 inhibition	-	0.9059	90.59%
CYP2C8 inhibition	+	0.6251	62.51%
CYP inhibitory promiscuity	-	0.9773	97.73%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6071	60.71%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9081	90.81%
Skin irritation	-	0.5279	52.79%
Skin corrosion	-	0.9458	94.58%
Ames mutagenesis	-	0.8670	86.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7093	70.93%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.9251	92.51%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7015	70.15%
Acute Oral Toxicity (c)	III	0.7253	72.53%
Estrogen receptor binding	+	0.7597	75.97%
Androgen receptor binding	+	0.7476	74.76%
Thyroid receptor binding	-	0.5641	56.41%
Glucocorticoid receptor binding	+	0.6645	66.45%
Aromatase binding	+	0.5869	58.69%
PPAR gamma	+	0.7518	75.18%
Honey bee toxicity	-	0.7752	77.52%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6350	63.50%
Fish aquatic toxicity	+	0.9440	94.40%

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	98.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.81%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.66%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.66%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.32%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.39%	97.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.95%	93.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.88%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	86.10%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.81%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.17%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.67%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.40%	95.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.19%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.65%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.21%	95.50%

Plants that contains it

• Trachelospermum asiaticum

Cross-Links

• PubChem: 162945106
• LOTUS: LTS0056269
• wikiData: Q104995461