ANPDB

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Arganine L

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[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O[C@@H]2OC[C@]([C@H]2O)(O)CO)O)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/C62H100O30/c1-25-43(87-50-42(77)44(31(69)21-82-50)88-54-47(78)62(80,23-65)24-84-54)37(72)40(75)51(85-25)90-46-36(71)30(68)20-83-53(46)92-55(79)61-14-12-56(2,3)16-27(61)26-8-9-34-57(4)17-28(66)48(58(5,22-64)33(57)10-11-60(34,7)59(26,6)13-15-61)91-52-41(76)38(73)45(32(18-63)86-52)89-49-39(74)35(70)29(67)19-81-49/h8,25,27-54,63-78,80H,9-24H2,1-7H3/t25-,27-,28-,29+,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43-,44-,45+,46+,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59+,60+,61-,62+/m0/s1
InChIKey	CHDOQCJRHIFTIW-YIGVWDMDSA-N
Formula	C₆₂H₁₀₀O₃₀
HBA	30
HBD	17
MW	1325.45
Rotatable Bonds	15
TPSA	471.74
LogP	-4.86
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	92
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	1324.63
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: 101431990

Nmrshiftdb2: 70036930

No compound-protein relationship available.

SMILES: O1CCCC1OC2CC(OCC2)OC3CCC(OC3)OC4C(OCCC4)OC(=O)C56C(CCCC6)C=7C(CC5)C8C(CC7)C9C(CC8)CC(CC9)OC(OC1)CCC1OC1CCCCO1

Level: 6

Mol. Weight: 1325.45 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(OC9)CCC9OC1CCCCO1

Level: 5

Mol. Weight: 1325.45 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(CCCC6)C56C(=O)OC(OCCC7)C7OC(OC8)CCC8OC(OCC9)CC9OC1CCCO1

Level: 5

Mol. Weight: 1325.45 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC9CCCCO9

Level: 4

Mol. Weight: 1325.45 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(OC8)CCC8OC9CCCCO9

Level: 4

Mol. Weight: 1325.45 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC(OCC8)CC8OC9CCCO9

Level: 4

Mol. Weight: 1325.45 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC8CCCCO8

Level: 3

Mol. Weight: 1325.45 g/mol

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

Level: 3

Mol. Weight: 1325.45 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC8CCCCO8

Level: 3

Mol. Weight: 1325.45 g/mol

SMILES: O1CCCC1OC2CC(OCC2)OC3CCC(OC3)OC4CCCOC4

Level: 3

Mol. Weight: 1325.45 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CCCC7

Level: 2

Mol. Weight: 1325.45 g/mol

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

Level: 2

Mol. Weight: 1325.45 g/mol

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

Level: 2

Mol. Weight: 1325.45 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1325.45 g/mol

SMILES: O1CCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1325.45 g/mol

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

Level: 1

Mol. Weight: 1325.45 g/mol

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

Level: 1

Mol. Weight: 1325.45 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1325.45 g/mol

SMILES: O1CCCC1OC2CCOCC2

Level: 1

Mol. Weight: 1325.45 g/mol

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

Level: 0

Mol. Weight: 1325.45 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1325.45 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 1325.45 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.13
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 23472845180750.148
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 3067628207849811.0

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.510
Plasma Protein Binding: 61.71
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: 1.370
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -71346107563968.703
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -29131458.960
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.050
Micronucleos: Toxic
NR-AhR: Safe
NR-AR: Safe
NR-AR-LBD: Safe
NR-Aromatase: Safe
NR-ER: Safe
NR-ER-LBD: Safe
NR-GR: Safe
NR-PPAR-gamma: Safe
NR-TR: Safe
T. Pyriformis: -5567597819034676224.000
Rat (Acute): 4418.600
Rat (Chronic Oral): 11942011045.200
Fathead Minnow: 7027904275816581.000
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Safe
SR-p53: Safe

General Properties

Boiling Point: 626200408861311232.000
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -348104932435.280
Log(P): -40523526.81
Log S: -2.72
Log(Vapor Pressure): -20620466313901132
Melting Point: -6265814760.79
pKa Acid: -150252588352469.9
pKa Basic: -1208777658538.88

No predicted protein targets found for this compound.

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