Arganine O - Compound Card

Arganine O

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Arganine O

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@@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/C51H82O22/c1-46(2)11-13-51(45(65)73-43-37(63)33(59)28(20-68-43)70-41-35(61)31(57)25(55)18-66-41)14-12-49(5)22(23(51)15-46)7-8-30-47(3)16-24(54)40(48(4,21-53)29(47)9-10-50(30,49)6)72-44-38(64)34(60)39(27(17-52)69-44)71-42-36(62)32(58)26(56)19-67-42/h7,23-44,52-64H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+,36+,37+,38+,39+,40-,41-,42-,43-,44-,47-,48-,49+,50+,51-/m0/s1
InChIKey	NZUOJWRDPUMQBR-FOWZTZEJSA-N
Formula	C₅₁H₈₂O₂₂
HBA	22
HBD	13
MW	1047.2
Rotatable Bonds	10
TPSA	353.9
LogP	-2.17
Number Rings	9
Number Aromatic Rings	0
Heavy Atom Count	73
Formal Charge	0
Fraction CSP3	0.94
Exact Mass	1046.53
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: 101431991

Nmrshiftdb2: 70036927

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CCC(OC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1047.2 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1047.2 g/mol

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

Level: 3

Mol. Weight: 1047.2 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1047.2 g/mol

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

Level: 2

Mol. Weight: 1047.2 g/mol

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

Level: 2

Mol. Weight: 1047.2 g/mol

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

Level: 1

Mol. Weight: 1047.2 g/mol

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

Level: 1

Mol. Weight: 1047.2 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1047.2 g/mol

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

Level: 0

Mol. Weight: 1047.2 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1047.2 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.43
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 100457.980
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 13129557.23

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.610
Plasma Protein Binding: 77.11
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: 1.640
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

General Properties

Boiling Point: 2680154667.840
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -1479.140
Log(P): 0.38
Log S: -2.51
Log(Vapor Pressure): -88255942.08
Melting Point: 295.67
pKa Acid: -642993.32
pKa Basic: -5157.16

No predicted protein targets found for this compound.