ANPDB

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Arganine A

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

Canonical Smiles	OCC1O[C@@H](OCC2O[C@@H](O[C@H]3[C@@H](O)C[C@]4(C([C@]3(C)CO)[C@H](O)C[C@@]3(C4CC=C4[C@@]3(C)C[C@H]([C@@]3([C@@]4(C)CC(C)(C)CC3)C(=O)O[C@H]3OC[C@H](C([C@H]3O[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O[C@@H]3OC[C@H]([C@@H](C3O)O[C@@H]3OC(C)[C@@H]([C@@H](C3O)O)O)O)O)O)O)C)C)C([C@@H]([C@@H]2O)O)O)C([C@@H]([C@@H]1O)O)O
InChI	InChI=1S/C65H106O33/c1-23-34(73)38(77)43(82)54(90-23)95-48-28(71)19-87-53(46(48)85)94-47-24(2)91-55(45(84)41(47)80)96-49-35(74)27(70)18-88-57(49)98-58(86)65-13-12-59(3,4)21-64(65,9)32-11-10-31-60(5)14-26(69)51(61(6,22-67)50(60)25(68)15-62(31,7)63(32,8)16-33(65)72)97-56-44(83)40(79)37(76)30(93-56)20-89-52-42(81)39(78)36(75)29(17-66)92-52/h11,23-31,33-57,66-85H,10,12-22H2,1-9H3/t23?,24?,25-,26+,27-,28-,29?,30?,31?,33-,34+,35?,36-,37-,38+,39-,40-,41-,42?,43?,44?,45?,46?,47+,48+,49-,50?,51+,52-,53+,54+,55+,56+,57-,60-,61+,62-,63-,64+,65-/m1/s1
InChIKey	XGJJUNJFQNNGOW-UOFOISHJSA-N
Formula	C₆₅H₁₀₆O₃₃
HBA	33
HBD	20
MW	1415.53
Rotatable Bonds	15
TPSA	532.43
LogP	-6.78
Number Rings	11
Number Aromatic Rings	0
Heavy Atom Count	98
Formal Charge	0
Fraction CSP3	0.95
Exact Mass	1414.66
Number of Lipinski Rule Violations	3

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Argania spinosa	Sapotaceae	Plantae	2945705
2	Mimusops laurifolia	Sapotaceae	Plantae	1227943

Showing of synonyms

Eskander J, Lavaud C, et al. (2006). Saponins from the seeds of Mimusops laurifolia.. Phytochemistry, 2006, 67(16), 1793-9. [View] [PubMed]
Charrouf Z, Wieruszeski J.M, et al. (1992). Triterpenoid saponins from Argania spinosa.. Phytochemistry, 1992, 31(6), 2079-86. [View] [PubMed]

No compound-protein relationship available.

SMILES: O1CCCCC1OC2CC(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: 1415.53 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: 1415.53 g/mol

SMILES: O1CCCCC1OC(CC2)CC(CC3)C2C(CC4)C3C(CC5)C=4C(CCCC6)C56C(=O)OC(OCCC7)C7OC(OC8)CCC8OC(OCC9)CC9OC1CCCCO1

Level: 5

Mol. Weight: 1415.53 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: 1415.53 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: 1415.53 g/mol

SMILES: C1CCCC(CC2)C1C(CC3)C2C(CC4)C=3C(CCCC5)C45C(=O)OC(OCCC6)C6OC(OC7)CCC7OC(OCC8)CC8OC9CCCCO9

Level: 4

Mol. Weight: 1415.53 g/mol

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

Level: 3

Mol. Weight: 1415.53 g/mol

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

Level: 3

Mol. Weight: 1415.53 g/mol

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

Level: 3

Mol. Weight: 1415.53 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCC(OC3)OC4CCCOC4

Level: 3

Mol. Weight: 1415.53 g/mol

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

Level: 2

Mol. Weight: 1415.53 g/mol

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

Level: 2

Mol. Weight: 1415.53 g/mol

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

Level: 2

Mol. Weight: 1415.53 g/mol

SMILES: O1CCCCC1OC2CCC(OC2)OC3CCCOC3

Level: 2

Mol. Weight: 1415.53 g/mol

SMILES: O1CCCCC1OC2CC(OCC2)OC3CCCOC3

Level: 2

Mol. Weight: 1415.53 g/mol

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

Level: 1

Mol. Weight: 1415.53 g/mol

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

Level: 1

Mol. Weight: 1415.53 g/mol

SMILES: O1CCCCC1COC2CCCCO2

Level: 1

Mol. Weight: 1415.53 g/mol

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1415.53 g/mol

SMILES: C1COCCC1OC2CCCCO2

Level: 1

Mol. Weight: 1415.53 g/mol

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

Level: 0

Mol. Weight: 1415.53 g/mol

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 1415.53 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: 11247988215631976
Human Oral Bioavailability 50%: Non-Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: 1469979488948648400

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 0.46
Plasma Protein Binding: 38.46
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: 1.7
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: -34188397301836640
Biodegradation: Toxic
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Safe
Maximum Tolerated Dose: -13959528170.37
Liver Injury II: Safe
hERG Blockers: Toxic
Daphnia Maga: 4.05
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: -2667942047377470000000
Rat (Acute): 2151503.17
Rat (Chronic Oral): 5722503894535.05
Fathead Minnow: 3367705374267644000
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: 300069520112659700000
Hydration Free Energy: -2.92
Log(D) at pH=7.4: -166808737443441.34
Log(P): -19418502893.83
Log S: -2.01
Log(Vapor Pressure): -9881137252971586000
Melting Point: -3002523499869.34
pKa Acid: -71999688999125290
pKa Basic: -579235203391080.1

No predicted protein targets found for this compound.

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