Icosyl acetate - Compound Card

Icosyl acetate

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Icosyl acetate

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Alkaloid
    • Subclass: Stachydrine Alkaloid
Canonical Smiles CCCCCCCCCCCCCCCCCCCCOC(=O)C
InChI InChI=1S/C22H44O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23/h3-21H2,1-2H3
InChIKey JUCOQIYAKWHGSZ-UHFFFAOYSA-N
Formula C22H44O2
HBA 2
HBD 0
MW 340.59
Rotatable Bonds 19
TPSA 26.3
LogP 7.59
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.95
Exact Mass 340.33
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Moluccella laevis Lamiaceae Plantae 483851

Showing of synonyms

  • Hamed A.N.E, Abdelaty N.A, et al. (2022). Antiproliferative potential of Moluccella laevis L. aerial parts family Lamiaceae (Labiatae), supported by phytochemical investigation and molecular docking study. Natural product research, 2022, 36(5), 1391-1395. [View] [PubMed]
Pubchem: 110347
Chebi: 196301

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.14
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.59
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.45

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.01
Plasma Protein Binding
34.04
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
4.29
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.75
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.54
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.69
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
7.55
Rat (Acute)
1.57
Rat (Chronic Oral)
2.55
Fathead Minnow
4.25
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
377.3
Hydration Free Energy
-1.03
Log(D) at pH=7.4
6.48
Log(P)
10.05
Log S
-6.59
Log(Vapor Pressure)
-6.2
Melting Point
39.28
pKa Acid
11.09
pKa Basic
5.21
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7572
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 2 0.7186

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