Arganine Q - Compound Card

Arganine Q

Select a section from the left sidebar

Arganine Q

Structure
Zoomed Structure
  • 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)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/C41H66O14/c1-36(2)11-13-41(35(50)51)14-12-39(5)20(21(41)15-36)7-8-26-37(3)16-22(44)32(38(4,19-43)25(37)9-10-40(26,39)6)55-34-30(49)28(47)31(24(17-42)53-34)54-33-29(48)27(46)23(45)18-52-33/h7,21-34,42-49H,8-19H2,1-6H3,(H,50,51)/t21-,22-,23+,24+,25+,26+,27-,28+,29+,30+,31+,32-,33-,34-,37-,38-,39+,40+,41-/m0/s1
InChIKey RAFAYKQIRDQPQD-AQEHDBABSA-N
Formula C41H66O14
HBA 13
HBD 9
MW 782.97
Rotatable Bonds 7
TPSA 236.06
LogP 1.46
Number Rings 7
Number Aromatic Rings 0
Heavy Atom Count 55
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 782.45
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: 101431993
Nmrshiftdb2: 70036929

No compound-protein relationship available.

Structure

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

Level: 2

Mol. Weight: 782.97 g/mol

Structure

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

Level: 1

Mol. Weight: 782.97 g/mol

Structure

SMILES: C1OCCCC1OC2CCCCO2

Level: 1

Mol. Weight: 782.97 g/mol

Structure

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

Level: 0

Mol. Weight: 782.97 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 782.97 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.18
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
8.380
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
1917.14

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.940
Plasma Protein Binding
95.09
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
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
1.440
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-46.580
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.190
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
7.820
Micronucleos
Safe
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
-3478843.990
Rat (Acute)
3.260
Rat (Chronic Oral)
4.010
Fathead Minnow
4396.270
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
387860.890
Hydration Free Energy
-2.920
Log(D) at pH=7.4
2.040
Log(P)
2.69
Log S
-2.86
Log(Vapor Pressure)
-12644.33
Melting Point
242.69
pKa Acid
-53.31
pKa Basic
8.1
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7258

Download SDF