Sulfurous acid pentyl undecyl ester - Compound Card

Sulfurous acid pentyl undecyl ester

Select a section from the left sidebar

Sulfurous acid pentyl undecyl ester

Structure
Zoomed Structure
  • Family: Hypocreaceae
  • Kingdom: Fungi
  • Class: Lipid
    • Subclass: Fatty Acid Ester
Canonical Smiles CCCCCCCCCCCOS(=O)OCCCCC
InChI InChI=1S/C16H34O3S/c1-3-5-7-8-9-10-11-12-14-16-19-20(17)18-15-13-6-4-2/h3-16H2,1-2H3
InChIKey JHVHKAQTMAOBFC-UHFFFAOYSA-N
Formula C16H34O3S
HBA 3
HBD 0
MW 306.51
Rotatable Bonds 16
TPSA 35.53
LogP 5.32
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 306.22
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Hypocrea lixii Hypocreaceae Fungi 1491472

Showing of synonyms

  • Chebet ON, Omosa LK, et al. (2021). Mechanism of Action of Endophytic Fungi Hypocrea lixii and Beauveria bassiana in Phaseolus vulgaris as Biopesticides against Pea Leafminer and Fall Armyworm. Molecules 2021, 26(18), 5694. [View] [PubMed]
Pubchem: 6421050

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.79
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.69
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.22

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.23
Plasma Protein Binding
23.09
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
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
7.67
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.72
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.8
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.6
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
6.07
Rat (Acute)
1.55
Rat (Chronic Oral)
2.1
Fathead Minnow
4.1
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
328.34
Hydration Free Energy
-1.46
Log(D) at pH=7.4
5.07
Log(P)
6.5
Log S
-5.68
Log(Vapor Pressure)
-4.33
Melting Point
11.33
pKa Acid
8.89
pKa Basic
3.32
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8464
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8366
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7860
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7769
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7755
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7744
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7734
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7641
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7596
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7531
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7500
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7444
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7442
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7438
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7431
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7414
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7407
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7394
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7388
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7357
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7336
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7311
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7270
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7269
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7264
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7241
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7202
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7187
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7174
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7161
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7156
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7131
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7111
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7096
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7064

Download SDF