Bellericoside

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	6bb3e2c1-238e-4fae-9054-c14a1036661d
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(CO)CO)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
SMILES (Isomeric)	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H](C3(CO)CO)O)O)C
InChI	InChI=1S/C36H58O11/c1-31(2)10-12-35(30(45)47-29-27(43)26(42)25(41)22(16-37)46-29)13-11-33(4)19(20(35)14-31)6-7-23-32(3)15-21(40)28(44)36(17-38,18-39)24(32)8-9-34(23,33)5/h6,20-29,37-44H,7-18H2,1-5H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32+,33+,34+,35-/m0/s1
InChI Key	WPWWZJOMLDEMLW-PFYJWDNZSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₆H₅₈O₁₁
Molecular Weight	666.80 g/mol
Exact Mass	666.39791266 g/mol
Topological Polar Surface Area (TPSA)	197.00 Å²
XlogP	2.80
Atomic LogP (AlogP)	1.41
H-Bond Acceptor	11
H-Bond Donor	8
Rotatable Bonds	5

Synonyms

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There are no found synonyms.

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	+	0.8280	82.80%
Caco-2	-	0.8385	83.85%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8569	85.69%
OATP2B1 inhibitior	-	0.5810	58.10%
OATP1B1 inhibitior	+	0.8204	82.04%
OATP1B3 inhibitior	-	0.5000	50.00%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6526	65.26%
BSEP inhibitior	-	0.5955	59.55%
P-glycoprotein inhibitior	+	0.6637	66.37%
P-glycoprotein substrate	-	0.8451	84.51%
CYP3A4 substrate	+	0.6835	68.35%
CYP2C9 substrate	-	0.8050	80.50%
CYP2D6 substrate	-	0.8436	84.36%
CYP3A4 inhibition	-	0.8968	89.68%
CYP2C9 inhibition	-	0.8549	85.49%
CYP2C19 inhibition	-	0.8686	86.86%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.8265	82.65%
CYP2C8 inhibition	+	0.5211	52.11%
CYP inhibitory promiscuity	-	0.9540	95.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6921	69.21%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9192	91.92%
Skin irritation	-	0.6263	62.63%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7012	70.12%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.8865	88.65%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.7223	72.23%
Acute Oral Toxicity (c)	III	0.8000	80.00%
Estrogen receptor binding	+	0.6557	65.57%
Androgen receptor binding	+	0.7405	74.05%
Thyroid receptor binding	-	0.5443	54.43%
Glucocorticoid receptor binding	+	0.6770	67.70%
Aromatase binding	+	0.6230	62.30%
PPAR gamma	+	0.6352	63.52%
Honey bee toxicity	-	0.7845	78.45%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6850	68.50%
Fish aquatic toxicity	+	0.9499	94.99%

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	98.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.48%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.30%	94.45%
CHEMBL4040	P28482	MAP kinase ERK2	90.07%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.97%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.90%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.63%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.39%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.58%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.96%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.44%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	83.36%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.34%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.17%	86.92%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.89%	96.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.66%	95.17%

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.