ANPDB

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Arganine J

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[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@]([C@H]1O)(O)CO)O)O
InChI	InChI=1S/C62H100O30/c1-26-41(87-48-40(75)42(31(69)20-81-48)88-52-45(76)61(79,22-65)24-83-52)36(71)38(73)49(85-26)90-44-35(70)30(68)19-82-51(44)92-54(78)60-14-12-55(2,3)16-28(60)27-8-9-34-56(4)17-29(67)47(57(5,21-64)33(56)10-11-59(34,7)58(27,6)13-15-60)91-50-39(74)37(72)43(32(18-63)86-50)89-53-46(77)62(80,23-66)25-84-53/h8,26,28-53,63-77,79-80H,9-25H2,1-7H3/t26-,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-,56-,57-,58+,59+,60-,61+,62+/m0/s1
InChIKey	LXWQMKWVXMVZEX-YYWGWDAYSA-N
Formula	C₆₂H₁₀₀O₃₀
HBA	30
HBD	17
MW	1325.45
Rotatable Bonds	16
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

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: 101712461

Nmrshiftdb2: 70110631

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)CCC1OC1CCCO1

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)CCC9OC1CCCO1

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)CCC8OC9CCCO9

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

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

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: O1CCCC1OC2CCCOC2

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): -6.03
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 107791396009864.375
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 14087065262008130

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.500
Plasma Protein Binding: 62.5
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: 1.320
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -327633253722667.375
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -133776539.330
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: -25567345832509870080.000
Rat (Acute): 20546.370
Rat (Chronic Oral): 54839736075.580
Fathead Minnow: 32273333569462900.000
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: 2875617564091514368.000
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -1598556465784.840
Log(P): -186090833.7
Log S: -2.72
Log(Vapor Pressure): -94692640999169920
Melting Point: -28773687547.56
pKa Acid: -689985310757651.4
pKa Basic: -5550910121553.02

No predicted protein targets found for this compound.

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