Argeloside E - Compound Card

Argeloside E

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Argeloside E

Family: Plantae - Apocynaceae
Kingdom: Plantae
Class: Steroid
- Subclass: Pregnane Glycoside

Canonical Smiles	CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@@]54O[C@H]4[C@@H]3[C@](O5)(C)OC4)C)C2)COC(=O)C)OC([C@H]1O[C@H]1C[C@@H](OC)[C@@H](C(O1)C)O[C@H]1C[C@@H](OC)[C@@H](C(O1)C)O[C@@H]1OC(C)[C@H]([C@@H](C1O)OC)O)C
InChI	InChI=1S/C51H80O19/c1-24-40(53)45(58-11)41(54)47(64-24)68-44-27(4)63-39(21-35(44)57-10)67-43-26(3)62-38(20-34(43)56-9)66-42-25(2)61-37(19-33(42)55-8)65-30-14-17-50(23-59-28(5)52)29(18-30)12-13-32-31(50)15-16-48(6)46-36-22-60-49(46,7)70-51(32,48)69-36/h12,24-27,30-47,53-54H,13-23H2,1-11H3/t24?,25?,26?,27?,30-,31-,32+,33+,34+,35+,36+,37-,38-,39-,40+,41?,42+,43+,44+,45-,46-,47-,48+,49+,50+,51-/m0/s1
InChIKey	CFYGAVFYQUECOC-TWNLTVEASA-N
Formula	C₅₁H₈₀O₁₉
HBA	19
HBD	2
MW	997.18
Rotatable Bonds	14
TPSA	205.21
LogP	4.04
Number Rings	10
Number Aromatic Rings	0
Heavy Atom Count	70
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	996.53
Number of Lipinski Rule Violations	2

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Solenostemma argel	Apocynaceae	Plantae	219273

Showing of synonyms

Plaza A, Perrone A, et al. (2005). New antiproliferative 14,15-secopregnane glycosides from Solenostemma argel. Tetrahedron,2005,61(31),7470-7480. [View]

Pubchem: 162982268

Nmrshiftdb2: 60048180

No compound-protein relationship available.

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC(OC9)CCC9OC1CCCCO1

Level: 4

Mol. Weight: 997.18 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC(OC8)CCC8OC9CCCCO9

Level: 3

Mol. Weight: 997.18 g/mol

SMILES: C1OCCCC1OC(OC2)CCC2OC(OC3)CCC3OC4CCCCO4

Level: 3

Mol. Weight: 997.18 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC(OC7)CCC7OC8CCCCO8

Level: 2

Mol. Weight: 997.18 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 997.18 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCC(C6)OC7CCCCO7

Level: 1

Mol. Weight: 997.18 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 997.18 g/mol

SMILES: O1C2OCC(O3)C2C(C134)CCC5C4CC=C6C5CCCC6

Level: 0

Mol. Weight: 997.18 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 997.18 g/mol

Antiproliferative

Absorption

Caco-2 (logPapp): -5.5
Human Oral Bioavailability 20%: Bioavailable
Human Intestinal Absorption: Absorbed
Madin-Darby Canine Kidney: 66898.070
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Substrate
Skin Permeability: 8743537.9

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.400
Plasma Protein Binding: 86.51
Steady State Volume of Distribution: -

Metabolism

Breast Cancer Resistance Protein: Non-Inhibitor
CYP 1A2 Inhibitor: Non-Inhibitor
CYP 1A2 Substrate: Non-Substrate
CYP 2C19 Inhibitor: Non-Inhibitor
CYP 2C19 Substrate: Non-Substrate
CYP 2C9 Inhibitor: Non-Inhibitor
CYP 2C9 Substrate: Non-Substrate
CYP 2D6 Inhibitor: Non-Inhibitor
CYP 2D6 Substrate: Non-Substrate
CYP 3A4 Inhibitor: Non-Inhibitor
CYP 3A4 Substrate: Substrate
OATP1B1: Inhibitor
OATP1B3: Inhibitor

Excretion

Clearance: 3.730
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 1784831348.160
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -971.310
Log(P): 4.09
Log S: -6.09
Log(Vapor Pressure): -58773447.49
Melting Point: 155.87
pKa Acid: -428173.11
pKa Basic: -3421.05

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7244
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7244