Scheffursoside B

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	0efaa669-ebd0-4c9c-9ba7-96cfea8d0ff6
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-9-formyl-10,11-dihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
SMILES (Canonical)	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C=O)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
SMILES (Isomeric)	C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C=O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O
InChI	InChI=1S/C48H76O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,19-22,24-42,49,51-60H,9-18H2,1-7H3/t20-,21+,22+,24-,25-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,44+,45+,46-,47-,48+/m1/s1
InChI Key	RHTRIPCUQWIJPM-FGWHUCSPSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₈H₇₆O₁₉
Molecular Weight	957.10 g/mol
Exact Mass	956.49808019 g/mol
Topological Polar Surface Area (TPSA)	312.00 Å²
XlogP	0.00
Atomic LogP (AlogP)	-0.83
H-Bond Acceptor	19
H-Bond Donor	11
Rotatable Bonds	9

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	+	0.6935	69.35%
Caco-2	-	0.8864	88.64%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.8439	84.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8629	86.29%
OATP1B3 inhibitior	-	0.3315	33.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5298	52.98%
BSEP inhibitior	+	0.9274	92.74%
P-glycoprotein inhibitior	+	0.7466	74.66%
P-glycoprotein substrate	+	0.5344	53.44%
CYP3A4 substrate	+	0.7255	72.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8579	85.79%
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	+	0.7474	74.74%
CYP inhibitory promiscuity	-	0.9773	97.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6071	60.71%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9059	90.59%
Skin irritation	-	0.5279	52.79%
Skin corrosion	-	0.9458	94.58%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7886	78.86%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.7625	76.25%
skin sensitisation	-	0.9251	92.51%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.8953	89.53%
Acute Oral Toxicity (c)	III	0.7253	72.53%
Estrogen receptor binding	+	0.8457	84.57%
Androgen receptor binding	+	0.7587	75.87%
Thyroid receptor binding	+	0.5412	54.12%
Glucocorticoid receptor binding	+	0.7729	77.29%
Aromatase binding	+	0.6245	62.45%
PPAR gamma	+	0.8337	83.37%
Honey bee toxicity	-	0.6431	64.31%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5955	59.55%
Fish aquatic toxicity	+	0.9440	94.40%

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	99.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.74%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.25%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.10%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.70%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.49%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.98%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.47%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.32%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.25%	95.50%
CHEMBL2581	P07339	Cathepsin D	86.76%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.27%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.14%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.03%	97.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.00%	96.90%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.83%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.32%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.17%	95.89%
CHEMBL5028	O14672	ADAM10	81.07%	97.50%

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.

Diospyros dendo

Heptapleurum heptaphyllum