Glycerol-1-hexacosanoate - Compound Card

Glycerol-1-hexacosanoate

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Glycerol-1-hexacosanoate

Structure
Zoomed Structure
  • Family: Plantae - Boraginaceae
  • Kingdom: Plantae
  • Class: Glyceride
Canonical Smiles C(O)C(O)COCOC(C)CCCCCCCCCCCCCCCCCCCCCCCC
InChI InChI=1S/C30H62O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-29(2)34-28-33-27-30(32)26-31/h29-32H,3-28H2,1-2H3
InChIKey MTZUFUKPPGRFDW-UHFFFAOYSA-N
Formula C30H62O4
HBA 4
HBD 2
MW 486.82
Rotatable Bonds 29
TPSA 58.92
LogP 8.71
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 486.46
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Cordia millenii Boraginaceae Plantae 1549839

Showing of synonyms

  • Dongmo Zeukang R, Siwe-Noundou X, et al. (2019). Cordidepsine is A Potential New Anti-HIV Depsidone from Cordia millenii, Baker. Molecules. 2019, 24(17), 3202. [View] [PubMed]

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.39
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.910
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.56

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.350
Plasma Protein Binding
28.68
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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
3.590
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.590
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
2.010
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.340
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
-112.580
Rat (Acute)
1.980
Rat (Chronic Oral)
3.010
Fathead Minnow
4.360
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
478.090
Hydration Free Energy
-2.960
Log(D) at pH=7.4
5.760
Log(P)
11.5
Log S
-6.19
Log(Vapor Pressure)
-9.96
Melting Point
63.46
pKa Acid
10.72
pKa Basic
3.68
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.9292
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.9265
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.8761
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8690
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8512
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8325
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.8298
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8268
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 3 0.8181
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 4 0.7743
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7726
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.7722
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7693
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.7643
Raucaffricine-O-beta-D-glucosidase Q9SPP9 RG1_RAUSE Rauvolfia serpentina 3 0.7617
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.7589
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7494
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7492
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7466
Alanine aminotransferase Q9P9M8 Q9P9M8_9EURY Pyrococcus furiosus 2 0.7442
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7437
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7421
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7402
Xylose isomerase P12070 XYLA_ARTS7 Arthrobacter sp 3 0.7384
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 3 0.7379
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7308
Regulatory protein SdiA P07026 SDIA_ECOLI Escherichia coli 4 0.7294
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7292
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7251
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7242
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7215
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.7194
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7159
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7158
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7115
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7098

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