ANPDB

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Arganine E

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

Canonical Smiles	OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@@H](O)C[C@]4([C@H]([C@]3(C)CO)[C@H](O)C[C@@]3([C@@H]4CC=C4[C@@]3(C)CC[C@@]3([C@H]4CC(C)(C)CC3)C(=O)O[C@@H]3OC[C@@H]([C@@H]([C@H]3O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O[C@@H]3OC[C@H]([C@@H]([C@H]3O)O[C@@H]3OC[C@]([C@H]3O)(O)CO)O)O)O)C)C)[C@@H]([C@H]([C@@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	InChI=1S/C63H102O32/c1-24-44(91-51-43(80)45(30(70)19-84-51)92-55-48(81)63(83,22-66)23-87-55)39(76)42(79)52(88-24)93-46-34(71)29(69)18-85-54(46)95-56(82)62-12-10-57(2,3)14-26(62)25-8-9-33-58(4)15-28(68)49(59(5,21-65)47(58)27(67)16-61(33,7)60(25,6)11-13-62)94-53-41(78)38(75)36(73)32(90-53)20-86-50-40(77)37(74)35(72)31(17-64)89-50/h8,24,26-55,64-81,83H,9-23H2,1-7H3/t24-,26-,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-,55-,58+,59-,60+,61+,62-,63+/m0/s1
InChIKey	OSZWSQWPSCIFCJ-ODKLGEOCSA-N
Formula	C₆₃H₁₀₂O₃₂
HBA	32
HBD	19
MW	1371.48
Rotatable Bonds	16
TPSA	512.2
LogP	-6.53
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	95
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	1370.64
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Argania spinosa	Sapotaceae	Plantae	2945705

Showing of synonyms

Charrouf Z, Wieruszeski J.M, et al. (1992). Triterpenoid saponins from Argania spinosa.. Phytochemistry, 1992, 31(6), 2079-86. [View] [PubMed]

Pubchem: 101630489

Nmrshiftdb2: 70022522

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(O1)CCCC1COC1CCCCO1

Level: 6

Mol. Weight: 1371.48 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3C(OCCC3)OC(=O)C45C(CCCC5)C=6C(CC4)C7C(CC6)C8C(CC7)CC(CC8)OC(O9)CCCC9COC1CCCCO1

Level: 5

Mol. Weight: 1371.48 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: 1371.48 g/mol

SMILES: O1CCCCC1OC2C(OCCC2)OC(=O)C34C(CCCC4)C=5C(CC3)C6C(CC5)C7C(CC6)CC(CC7)OC(O8)CCCC8COC9CCCCO9

Level: 4

Mol. Weight: 1371.48 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: 1371.48 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: 1371.48 g/mol

SMILES: O1CCCCC1OC(=O)C23C(CCCC3)C=4C(CC2)C5C(CC4)C6C(CC5)CC(CC6)OC(O7)CCCC7COC8CCCCO8

Level: 3

Mol. Weight: 1371.48 g/mol

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

Level: 3

Mol. Weight: 1371.48 g/mol

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

Level: 3

Mol. Weight: 1371.48 g/mol

SMILES: O1CCCC1OC2CC(OCC2)OC3CCC(OC3)OC4CCCOC4

Level: 3

Mol. Weight: 1371.48 g/mol

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

Level: 2

Mol. Weight: 1371.48 g/mol

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

Level: 2

Mol. Weight: 1371.48 g/mol

SMILES: O1CCCCC1OCC2CCCC(O2)OC(CC3)CC(CC4)C3C(CC5)C4C(C=56)CCC7C6CCCC7

Level: 2

Mol. Weight: 1371.48 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1371.48 g/mol

SMILES: O1CCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1371.48 g/mol

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

Level: 1

Mol. Weight: 1371.48 g/mol

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

Level: 1

Mol. Weight: 1371.48 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1371.48 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1371.48 g/mol

SMILES: O1CCCC1OC2CCOCC2

Level: 1

Mol. Weight: 1371.48 g/mol

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

Level: 0

Mol. Weight: 1371.48 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1371.48 g/mol

SMILES: C1CCOC1

Level: 0

Mol. Weight: 1371.48 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.04
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: 1636167803406490.750
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 213827808882997700

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.480
Plasma Protein Binding: 55.41
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: Non-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: 1.340
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -4973150494647667.000
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -2030596521.170
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: -388087186229395980288.000
Rat (Acute): 312901.000
Rat (Chronic Oral): 832413007062.620
Fathead Minnow: 489877022526558720.000
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: 43649045125458477056.000
Hydration Free Energy: -2.920
Log(D) at pH=7.4: -24264515830103.059
Log(P): -2824675963.23
Log S: -2.22
Log(Vapor Pressure): -1437341240862826800
Melting Point: -436756444554.23
pKa Acid: -10473299823267848
pKa Basic: -84257356373499.5

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
beta-glucosidase	Q92AS9	Q92AS9_LISIN	Listeria innocua serovar 6a	3	0.7536

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