Arganine P - Compound Card

Arganine P

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Arganine P

Family: Plantae - Sapotaceae
Kingdom: Plantae
Class: Saponin
- Subclass: Triterpenoid Saponin

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@H]([C@@H]([C@H]1O)O)O)O)O
InChI	InChI=1S/C46H74O18/c1-41(2)11-13-46(40(58)64-38-33(56)30(53)25(51)19-60-38)14-12-44(5)21(22(46)15-41)7-8-28-42(3)16-23(49)36(43(4,20-48)27(42)9-10-45(28,44)6)63-39-34(57)31(54)35(26(17-47)61-39)62-37-32(55)29(52)24(50)18-59-37/h7,22-39,47-57H,8-20H2,1-6H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31+,32+,33+,34+,35+,36-,37-,38-,39-,42-,43-,44+,45+,46-/m0/s1
InChIKey	ZGHLZMGWNDUEHY-YYJPRSEUSA-N
Formula	C₄₆H₇₄O₁₈
HBA	18
HBD	11
MW	915.08
Rotatable Bonds	8
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

Kojom Foko L.P, Jakhan J, et al. (2007). New triterpenoid saponins from Argania spinosa.. Journal of Natural Medicines,2007,61(4),375–380. [View]

Pubchem: 101431992

Nmrshiftdb2: 70036928

No compound-protein relationship available.

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(OC7)CCC7OC8CCCCO8

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: C1CCCC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC(OC6)CCC6OC7CCCCO7

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: C1OCCCC1OC2CCCCO2

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

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.34
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1218.260
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 160044.59

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.670
Plasma Protein Binding: 86.11
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: 1.710
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 32666111.390
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -3.330
Log(P): 1.32
Log S: -2.82
Log(Vapor Pressure): -1075513.68
Melting Point: 283.86
pKa Acid: -7756.55
pKa Basic: -31.8

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2	P52895	AK1C2_HUMAN	Homo sapiens	3	0.7530