(E,E,Z)-1,3,12-nonadecatriene-5,14-diol - Compound Card

(E,E,Z)-1,3,12-nonadecatriene-5,14-diol

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(E,E,Z)-1,3,12-nonadecatriene-5,14-diol

Structure
Zoomed Structure
  • Family: Plantae - Acanthaceae
  • Kingdom: Plantae
  • Class: Fatty Acid
Canonical Smiles CCCCCC(/C=C\CCCCCCC(/C=C/C=C)O)O
InChI InChI=1S/C19H34O2/c1-3-5-11-15-19(21)17-13-10-8-7-9-12-16-18(20)14-6-4-2/h4,6,13-14,17-21H,2-3,5,7-12,15-16H2,1H3/b14-6+,17-13-
InChIKey AWDHIFBTFZYCRJ-JRJJAPTRSA-N
Formula C19H34O2
HBA 2
HBD 2
MW 294.48
Rotatable Bonds 14
TPSA 40.46
LogP 4.93
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 21
Formal Charge 0
Fraction CSP3 0.68
Exact Mass 294.26
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Eremomastax speciosa Acanthaceae Plantae 37794

Showing of synonyms

  • Eve MO, Alfred TN, et al. (2020). Chemical constituents of Erememostax speciosa (HOCHST.) cufod leaves and its cytotoxic potential on NIH-3T3 cells. Bulletin of the Chemical Society of Ethiopia,2020,34(3),634-640. [View]
Pubchem: 5364768

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.77
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.95
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.72

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.11
Plasma Protein Binding
25.11
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
4.97
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.08
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.18
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.72
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
4.52
Rat (Acute)
1.84
Rat (Chronic Oral)
2.38
Fathead Minnow
4.35
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
340.49
Hydration Free Energy
-3.53
Log(D) at pH=7.4
3.43
Log(P)
5.05
Log S
-4.22
Log(Vapor Pressure)
-5.86
Melting Point
-3.82
pKa Acid
10.47
pKa Basic
3.68
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.8959
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8675
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 3 0.8598
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.8367
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 3 0.7944
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7605
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 2 0.7526
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7442
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7436
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7417
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7401
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7372
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7366
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7351
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7347
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7337
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7317
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7304
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7291
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7287
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7279
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7276
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7268
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7250
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7249
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7237
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7201
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7195
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7193
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7190
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7168
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7150
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 2 0.7149
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.7142
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7081
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7051

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