Arganine G - Compound Card

Arganine G

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Arganine G

Family: Plantae - Sapotaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Triterpene Saponin Glycoside

Canonical Smiles	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@]3([C@H]([C@]2(C)CO)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)CC[C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)O
InChI	InChI=1S/C47H76O19/c1-41(2)11-13-46(40(59)66-38-32(56)30(54)29(53)25(17-48)62-38)14-12-44(5)22(23(46)15-41)7-8-28-42(3)16-24(52)36(43(4,19-50)27(42)9-10-45(28,44)6)65-37-33(57)31(55)34(26(18-49)63-37)64-39-35(58)47(60,20-51)21-61-39/h7,23-39,48-58,60H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29+,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-,42-,43-,44+,45+,46-,47+/m0/s1
InChIKey	IREDSSCMDSSSOX-CRRABXGMSA-N
Formula	C₄₇H₇₆O₁₉
HBA	19
HBD	12
MW	945.11
Rotatable Bonds	10
TPSA	315.21
LogP	-1.28
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	66
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	944.5
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Argania spinosa	Sapotaceae	Plantae	2945705

Showing of synonyms

Oulad-Ali A, Kirchner V, et al. (1996). Structure Elucidation of Three Triterpene Glycosides from the Trunk of Argania spinosa.. Journal of natural products,1996, 59(2), 193-5. [View] [PubMed]

Pubchem: 21604118

Nmrshiftdb2: 70110630

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCO8

Level: 3

Mol. Weight: 945.11 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 945.11 g/mol

SMILES: O1CCCC1OC2CCC(OC2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7

Level: 2

Mol. Weight: 945.11 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 945.11 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 945.11 g/mol

SMILES: O1CCCC1OC2CCCOC2

Level: 1

Mol. Weight: 945.11 g/mol

SMILES: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 945.11 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 945.11 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 945.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.4
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 3280.590
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 429593.74

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.630
Plasma Protein Binding: 85.03
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: 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: Non-Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 1.340
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 87689274.130
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -32.380
Log(P): 1.13
Log S: -2.54
Log(Vapor Pressure): -2887389.99
Melting Point: 292.9
pKa Acid: -20952.06
pKa Basic: -141.96

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7119