28-hydroxypentatriacontan-7-one - Compound Card

28-hydroxypentatriacontan-7-one

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28-hydroxypentatriacontan-7-one

Structure
Zoomed Structure
  • Family: Lamiaceae
  • Kingdom: Plantae
  • Class: Long Chain
Canonical Smiles CCCCCCCC(CCCCCCCCCCCCCCCCCCCCC(=O)CCCCCC)O
InChI InChI=1S/C35H70O2/c1-3-5-7-23-27-31-35(37)33-29-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-24-28-32-34(36)30-26-8-6-4-2/h35,37H,3-33H2,1-2H3
InChIKey VLWNQJCOTZJFAE-UHFFFAOYSA-N
Formula C35H70O2
HBA 2
HBD 1
MW 522.94
Rotatable Bonds 32
TPSA 37.3
LogP 12.05
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 522.54
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Leucas aspera Lamiaceae Plantae 483811

Showing of synonyms

  • Ele S, G/Yesus T, et al. (2007). Chemical studies of Leucas martinicensis. M.Sc. Thesis, Addis Ababa University, Ethiopia,2007. [View] [PubMed]
Pubchem: 85675296

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.98
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.0
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.88

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.43
Plasma Protein Binding
44.38
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
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
2.26
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.02
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.8
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.03
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
Toxic
T. Pyriformis
-505.46
Rat (Acute)
1.69
Rat (Chronic Oral)
2.95
Fathead Minnow
5.24
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
477.55
Hydration Free Energy
-2.97
Log(D) at pH=7.4
7.32
Log(P)
13.92
Log S
-6.43
Log(Vapor Pressure)
-10.39
Melting Point
96.28
pKa Acid
12.55
pKa Basic
5.8
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8845
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8845
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7905
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7905
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7792
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7792
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7767
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7767
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7722
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7722
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7697
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7697
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7662
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7662
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7648
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7648
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7601
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7601
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7577
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7577
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7561
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7561
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7560
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7560
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7553
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7553
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7552
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7552
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7509
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7509
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7475
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7475
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7466
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7466
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7459
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7459
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7427
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7427
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7423
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7423
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7419
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7419
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7380
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7380
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7374
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7374
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7356
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7356
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7348
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7348
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7315
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7315
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7314
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7314
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7306
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7306
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7304
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7304
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7296
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7296
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7280
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7280
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.7256
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.7256
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7247
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7247
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7246
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7246
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 2 0.7203
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 2 0.7203
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7179
Pyrrolysine--tRNA ligase Q8PWY1 PYLS_METMA Methanosarcina mazei 2 0.7179
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7093
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7093
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 2 0.7042
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 2 0.7042
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7034
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 2 0.7034

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