Scheffoleoside E

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	78c698f3-e6ef-4d11-a384-57cc8b462683
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(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]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(C(O9)C(=O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)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(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
InChI	InChI=1S/C66H106O33/c1-24-34(70)38(74)45(81)55(89-24)95-49-29(22-69)92-54(48(84)44(49)80)88-23-30-37(73)40(76)47(83)57(93-30)99-60(87)66-17-15-61(2,3)19-26(66)25-9-10-32-63(6)13-12-33(62(4,5)31(63)11-14-65(32,8)64(25,7)16-18-66)94-59-52(43(79)42(78)50(96-59)53(85)86)98-58-51(41(77)36(72)28(21-68)91-58)97-56-46(82)39(75)35(71)27(20-67)90-56/h9,24,26-52,54-59,67-84H,10-23H2,1-8H3,(H,85,86)/t24-,26-,27+,28+,29+,30+,31-,32+,33-,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47+,48+,49+,50-,51+,52+,54+,55-,56-,57-,58-,59+,63-,64+,65+,66-/m0/s1
InChI Key	DDDMOKRUFAPSQY-HRIIJUAJSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₆₆H₁₀₆O₃₃
Molecular Weight	1427.50 g/mol
Exact Mass	1426.6616358 g/mol
Topological Polar Surface Area (TPSA)	529.00 Å²
XlogP	-2.60
Atomic LogP (AlogP)	-5.27
H-Bond Acceptor	32
H-Bond Donor	19
Rotatable Bonds	17

Synonyms

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160669-26-1

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	+	0.7181	71.81%
Caco-2	-	0.8694	86.94%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8914	89.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8045	80.45%
OATP1B3 inhibitior	-	0.5187	51.87%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5974	59.74%
BSEP inhibitior	+	0.9446	94.46%
P-glycoprotein inhibitior	+	0.7439	74.39%
P-glycoprotein substrate	-	0.6688	66.88%
CYP3A4 substrate	+	0.7298	72.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8776	87.76%
CYP3A4 inhibition	-	0.9061	90.61%
CYP2C9 inhibition	-	0.8653	86.53%
CYP2C19 inhibition	-	0.9130	91.30%
CYP2D6 inhibition	-	0.9498	94.98%
CYP1A2 inhibition	-	0.8749	87.49%
CYP2C8 inhibition	+	0.7806	78.06%
CYP inhibitory promiscuity	-	0.9549	95.49%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6115	61.15%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8976	89.76%
Skin irritation	-	0.6295	62.95%
Skin corrosion	-	0.9453	94.53%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7416	74.16%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.9322	93.22%
skin sensitisation	-	0.9028	90.28%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.9644	96.44%
Acute Oral Toxicity (c)	III	0.7689	76.89%
Estrogen receptor binding	+	0.7424	74.24%
Androgen receptor binding	+	0.7474	74.74%
Thyroid receptor binding	+	0.6418	64.18%
Glucocorticoid receptor binding	+	0.7957	79.57%
Aromatase binding	+	0.6723	67.23%
PPAR gamma	+	0.8232	82.32%
Honey bee toxicity	-	0.6436	64.36%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9722	97.22%

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	98.59%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.15%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.98%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.75%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.91%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.64%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.31%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.20%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	85.06%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.70%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.49%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.28%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.66%	93.00%
CHEMBL5028	O14672	ADAM10	80.50%	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