2,3-dihydroxypropylpentadecanoate - Compound Card

2,3-dihydroxypropylpentadecanoate

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2,3-dihydroxypropylpentadecanoate

Structure
Zoomed Structure
  • Family: Plantae - Lauraceae
  • Kingdom: Plantae
  • Class: Fatty Acid
Canonical Smiles CCCCCCCCCCCCCCC(=O)OC[C@H](CO)O
InChI InChI=1S/C18H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h17,19-20H,2-16H2,1H3/t17-/m0/s1
InChIKey QSKPZDMBULYMDQ-KRWDZBQOSA-N
Formula C18H36O4
HBA 4
HBD 2
MW 316.48
Rotatable Bonds 16
TPSA 66.76
LogP 3.97
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.94
Exact Mass 316.26
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Beilschmiedia zenkeri Lauraceae Plantae 88849

Showing of synonyms

  • Lenta BN, Tantangmo F, et al. (2009). Bioactive constituents of the stem bark of Beilschmiedia zenkeri.. Journal of natural products,2009, 72(12), 2130-2134. [View] [PubMed]
Pubchem: 46879024
Chebi: 172113
Nmrshiftdb2: 60054290

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.16
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.73
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.04

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.43
Plasma Protein Binding
24.43
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.81
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.52
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
2.07
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.11
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
3.24
Rat (Acute)
1.31
Rat (Chronic Oral)
2.67
Fathead Minnow
3.92
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
384.93
Hydration Free Energy
-8.51
Log(D) at pH=7.4
3.5
Log(P)
5.59
Log S
-5.5
Log(Vapor Pressure)
-7.11
Melting Point
59.34
pKa Acid
9.71
pKa Basic
5.1
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9451
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8917
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8891
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8880
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8675
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8405
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8318
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.8009
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7908
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7368
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 2 0.7173
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7141
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.7009

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