Schoffoleoside 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	b970a8f1-73f8-4ce1-8b22-da2cebe6bfaf
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] (4aS,6aR,6aS,6bR,8aR,9S,10R,11R,12aR,14bS)-9-formyl-10,11-dihydroxy-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(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)C=O)O)O)C)C)(C)C)O)O)O)CO)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(C[C@H]([C@@H]([C@@]8(C)C=O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI	InChI=1S/C48H76O19/c1-21-29(52)31(54)34(57)40(63-21)66-37-25(18-49)64-39(36(59)33(37)56)62-19-26-30(53)32(55)35(58)41(65-26)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(51)38(60)45(5,20-50)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,20-21,23-41,49,51-60H,9-19H2,1-7H3/t21-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32-,33+,34+,35+,36+,37+,38-,39+,40-,41-,44-,45-,46+,47+,48-/m0/s1
InChI Key	QDBYXCVLZAHMEZ-FTOKAHLBSA-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	0.10
Atomic LogP (AlogP)	-0.68
H-Bond Acceptor	19
H-Bond Donor	11
Rotatable Bonds	9

Synonyms

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160669-24-9

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	+	0.7601	76.01%
Caco-2	-	0.8845	88.45%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8667	86.67%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.9044	90.44%
P-glycoprotein inhibitior	+	0.7464	74.64%
P-glycoprotein substrate	-	0.5578	55.78%
CYP3A4 substrate	+	0.7163	71.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8579	85.79%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.8704	87.04%
CYP2C19 inhibition	-	0.9216	92.16%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9009	90.09%
CYP2C8 inhibition	+	0.7012	70.12%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9048	90.48%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7720	77.20%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8853	88.53%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.8352	83.52%
Androgen receptor binding	+	0.7470	74.70%
Thyroid receptor binding	+	0.5169	51.69%
Glucocorticoid receptor binding	+	0.7563	75.63%
Aromatase binding	+	0.6462	64.62%
PPAR gamma	+	0.8210	82.10%
Honey bee toxicity	-	0.6697	66.97%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.9585	95.85%

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	99.52%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.10%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.68%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.28%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.12%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.50%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.17%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.89%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.69%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.22%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.62%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.23%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.98%	95.93%
CHEMBL2581	P07339	Cathepsin D	84.62%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.99%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.08%	86.92%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.97%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	80.76%	94.73%

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