Zygophyloside J - Compound Card

Zygophyloside J

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Zygophyloside J

Structure
Zoomed Structure
  • Family: Plantae - Zygophyllaceae
  • Kingdom: Plantae
  • Class: Saponin
    • Subclass: Triterpenoid Saponin
Canonical Smiles OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(=C)C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)CC[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@@]2(C)CO)O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C41H62O16/c1-18-8-11-41(36(53)57-34-29(49)26(46)25(45)22(16-42)54-34)13-12-39(4)19(20(41)14-18)6-7-24-37(2)15-21(44)32(38(3,17-43)23(37)9-10-40(24,39)5)56-35-30(50)27(47)28(48)31(55-35)33(51)52/h6,20-32,34-35,42-50H,1,7-17H2,2-5H3,(H,51,52)/t20-,21+,22+,23+,24+,25+,26-,27-,28-,29+,30+,31-,32-,34-,35-,37-,38-,39+,40+,41-/m0/s1
InChIKey STGCLHXEGRGLMA-CNQMVYFASA-N
Formula C41H62O16
HBA 15
HBD 10
MW 810.93
Rotatable Bonds 7
TPSA 273.36
LogP -0.12
Number Rings 7
Number Aromatic Rings 0
Heavy Atom Count 57
Formal Charge 0
Fraction CSP3 0.85
Exact Mass 810.4
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Zygophyllum decumbens Zygophyllaceae Plantae 90542

Showing of synonyms

  • Pöllmann K, Schaller K, et al. (1998). Triterpenoid saponins from zygophyllum decumbens. Phytochemistry,1998,48(5),875-878. [View]
Pubchem: 102316822
Nmrshiftdb2: 70061623

No compound-protein relationship available.

Structure

SMILES: O1CCCCC1OC(=O)C23C(CC(=C)CC2)C=4C(CC3)C5C(CC4)C6C(CC5)CC(CC6)OC7CCCCO7

Level: 2

Mol. Weight: 810.93 g/mol

Structure

SMILES: O1CCCCC1OC(=O)C23C(CC(=C)CC2)C=4C(CC3)C5C(CC4)C6C(CC5)CCCC6

Level: 1

Mol. Weight: 810.93 g/mol

Structure

SMILES: C1CC(=C)CC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CC(CC5)OC6CCCCO6

Level: 1

Mol. Weight: 810.93 g/mol

Structure

SMILES: C1CC(=C)CC2C1CCC(C2=3)C4C(CC3)C5C(CC4)CCCC5

Level: 0

Mol. Weight: 810.93 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 810.93 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.08
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
33.870
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
5276.95

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.980
Plasma Protein Binding
96.93
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
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
1.610
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-126.770
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.020
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.140
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
-9579052.380
Rat (Acute)
3.060
Rat (Chronic Oral)
4.460
Fathead Minnow
12097.020
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
1073371.740
Hydration Free Energy
-2.920
Log(D) at pH=7.4
1.480
Log(P)
0.95
Log S
-2.45
Log(Vapor Pressure)
-35201.56
Melting Point
265.23
pKa Acid
-209.16
pKa Basic
6.75
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8190

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