Arganine H - Compound Card

Arganine H

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Arganine H

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]2OC[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/C46H74O18/c1-40(2)11-13-45(39(57)64-36-31(54)29(52)25(51)18-59-36)14-12-43(5)22(23(45)15-40)7-8-28-41(3)16-24(50)35(42(4,19-48)27(41)9-10-44(28,43)6)63-37-32(55)30(53)33(26(17-47)61-37)62-38-34(56)46(58,20-49)21-60-38/h7,23-38,47-56,58H,8-21H2,1-6H3/t23-,24-,25-,26+,27+,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,41-,42-,43+,44+,45-,46+/m0/s1
InChIKey	QBIIINCKLSORHD-PXVNGZOVSA-N
Formula	C₄₆H₇₄O₁₈
HBA	18
HBD	11
MW	915.08
Rotatable Bonds	9
TPSA	294.98
LogP	-0.64
Number Rings	8
Number Aromatic Rings	0
Heavy Atom Count	64
Formal Charge	0
Fraction CSP3	0.93
Exact Mass	914.49
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: 101712460

Nmrshiftdb2: 70110632

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: 915.08 g/mol

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

Level: 2

Mol. Weight: 915.08 g/mol

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

Level: 2

Mol. Weight: 915.08 g/mol

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

Level: 1

Mol. Weight: 915.08 g/mol

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

Level: 1

Mol. Weight: 915.08 g/mol

SMILES: O1CCCC1OC2CCCOC2

Level: 1

Mol. Weight: 915.08 g/mol

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

Level: 0

Mol. Weight: 915.08 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 915.08 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 915.08 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.35
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1316.990
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 172950.89

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.660
Plasma Protein Binding: 87.04
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: Inhibitor

Excretion

Clearance: 1.440
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 35300738.270
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -4.550
Log(P): 1.52
Log S: -2.77
Log(Vapor Pressure): -1162273.14
Melting Point: 286.04
pKa Acid: -8387.99
pKa Basic: -38.56

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase	Q9CPU0	LGUL_MOUSE	Mus musculus	2	0.7279
Lysozyme C II	P11941	LYSC2_ONCMY	Oncorhynchus mykiss	3	0.7199