Methyl ester of acetoxy-2-heneidecanoic acid - Compound Card

Methyl ester of acetoxy-2-heneidecanoic acid

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Methyl ester of acetoxy-2-heneidecanoic acid

Structure
Zoomed Structure
  • Family: Animalia - Ascidiaceae
  • Kingdom: Animalia
  • Class: Ester
Canonical Smiles CCCCCCCCCCCCCCCCCCC[C@H](C(=O)OC)OC(=O)C
InChI InChI=1S/C24H46O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(24(26)27-3)28-22(2)25/h23H,4-21H2,1-3H3/t23-/m1/s1
InChIKey VFOQFRUZYWWDLL-HSZRJFAPSA-N
Formula C24H46O4
HBA 4
HBD 0
MW 398.63
Rotatable Bonds 20
TPSA 52.6
LogP 7.13
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 28
Formal Charge 0
Fraction CSP3 0.92
Exact Mass 398.34
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Cystodytes cf. dellechiajei Ascidiaceae Animalia 260823

Showing of synonyms

  • Loukaci A, Bultel-Ponce V, et al. (2000). New lipids from the tunicate Cystodytes cf. dellechiajei, as PLA2 inhibitors. Journal of Natural Products,2000,63(6),799-802. [View] [PubMed]
Pubchem: 163024234
Nmrshiftdb2: 70090266

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.1
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.02
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.85

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.73
Plasma Protein Binding
31.07
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
3.61
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.41
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.33
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.16
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
0.78
Rat (Acute)
1.86
Rat (Chronic Oral)
2.77
Fathead Minnow
4.22
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
391.6
Hydration Free Energy
-3.88
Log(D) at pH=7.4
5.72
Log(P)
9.54
Log S
-6.31
Log(Vapor Pressure)
-6.99
Melting Point
39.31
pKa Acid
10.34
pKa Basic
3.73
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 2 0.7116
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 2 0.7116
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7017
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7017
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7008
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7008

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