[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	a0af81f5-610b-44ac-99fb-9e6073619c96
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
SMILES (Isomeric)	CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)C)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
InChI	InChI=1S/C65H106O32/c1-25-36(70)41(75)47(81)54(88-25)96-52-51(95-56-49(83)44(78)39(73)30(21-68)91-56)32(93-55-48(82)43(77)38(72)29(20-67)90-55)23-87-58(52)94-35-11-12-61(4)33(62(35,5)24-69)10-13-64(7)34(61)9-8-26-27-18-60(2,3)14-16-65(27,17-15-63(26,64)6)59(85)97-57-50(84)45(79)40(74)31(92-57)22-86-53-46(80)42(76)37(71)28(19-66)89-53/h8,25,27-58,66-84H,9-24H2,1-7H3
InChI Key	BGTCFSJRFQXBHW-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆₅H₁₀₆O₃₂
Molecular Weight	1399.50 g/mol
Exact Mass	1398.6667212 g/mol
Topological Polar Surface Area (TPSA)	512.00 Å²
XlogP	-3.50
Atomic LogP (AlogP)	-5.75
H-Bond Acceptor	32
H-Bond Donor	19
Rotatable Bonds	17

Synonyms

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C65-H106-O32

PD056564

FT-0688319

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7499	74.99%
Caco-2	-	0.8752	87.52%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8758	87.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8971	89.71%
OATP1B3 inhibitior	-	0.5977	59.77%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5776	57.76%
BSEP inhibitior	+	0.8920	89.20%
P-glycoprotein inhibitior	+	0.7447	74.47%
P-glycoprotein substrate	-	0.5168	51.68%
CYP3A4 substrate	+	0.7404	74.04%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8587	85.87%
CYP3A4 inhibition	-	0.9589	95.89%
CYP2C9 inhibition	-	0.8763	87.63%
CYP2C19 inhibition	-	0.9003	90.03%
CYP2D6 inhibition	-	0.9427	94.27%
CYP1A2 inhibition	-	0.8671	86.71%
CYP2C8 inhibition	+	0.7516	75.16%
CYP inhibitory promiscuity	-	0.9423	94.23%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6313	63.13%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8988	89.88%
Skin irritation	-	0.6520	65.20%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7856	78.56%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.8940	89.40%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.8246	82.46%
Acute Oral Toxicity (c)	III	0.7822	78.22%
Estrogen receptor binding	+	0.7577	75.77%
Androgen receptor binding	+	0.7493	74.93%
Thyroid receptor binding	+	0.5878	58.78%
Glucocorticoid receptor binding	+	0.7846	78.46%
Aromatase binding	+	0.6847	68.47%
PPAR gamma	+	0.8176	81.76%
Honey bee toxicity	-	0.6603	66.03%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9603	96.03%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	98.13%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.71%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.87%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.17%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.74%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.57%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.34%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.11%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	87.42%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.55%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.24%	86.92%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.14%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.95%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL2581	P07339	Cathepsin D	84.02%	98.95%
CHEMBL4302	P08183	P-glycoprotein 1	82.57%	92.98%
CHEMBL5255	O00206	Toll-like receptor 4	82.26%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.13%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.08%	99.17%
CHEMBL5028	O14672	ADAM10	80.77%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.71%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.58%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.43%	95.89%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.