15,16-dihydroxy-9,12-octadecadienoic - Compound Card

15,16-dihydroxy-9,12-octadecadienoic

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15,16-dihydroxy-9,12-octadecadienoic

Structure
Zoomed Structure
  • Family: Asteraceae-Compositae
  • Kingdom: Plantae
  • Class: Fatty Acid
    • Subclass: Hydroxylated Fatty Acid
Canonical Smiles CCC(C(C/C=C/C/C=C/CCCCCCCC(=O)OC)O)O
InChI InChI=1S/C19H34O4/c1-3-17(20)18(21)15-13-11-9-7-5-4-6-8-10-12-14-16-19(22)23-2/h5,7,11,13,17-18,20-21H,3-4,6,8-10,12,14-16H2,1-2H3/b7-5+,13-11+
InChIKey KVWRAGFRXOWQHJ-KNVWVLGRSA-N
Formula C19H34O4
HBA 4
HBD 2
MW 326.48
Rotatable Bonds 14
TPSA 66.76
LogP 3.91
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.74
Exact Mass 326.25
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Erigeron floribundus Asteraceae-Compositae Plantae 91244

Showing of synonyms

  • Berto C, Maggi F, et al. (2014). Phenolic constituents of Erigeron floribundus (Asteraceae), a Cameroonian medicinal plant.. Natural Product Communications, 2014, 9(12), 1691-1964. [View] [PubMed]
Pubchem: 101618286

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.83
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.11
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.52

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.81
Plasma Protein Binding
11.45
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
5.12
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.1
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.05
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.83
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
2.47
Rat (Acute)
1.5
Rat (Chronic Oral)
2.5
Fathead Minnow
4.5
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
363.53
Hydration Free Energy
-5.84
Log(D) at pH=7.4
2.83
Log(P)
4.17
Log S
-4.27
Log(Vapor Pressure)
-6.5
Melting Point
0.68
pKa Acid
9.6
pKa Basic
4.89
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.9283
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.8997
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.8882
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8668
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8058
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.7736
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7572
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7527
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7527
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 3 0.7522
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7386
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7385
Predicted acetyltransferase Q97ML2 Q97ML2_CLOAB Clostridium acetobutylicum 3 0.7357
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7336
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7335
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7328
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7280
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7249
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7215
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7195
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7162
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7156
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7148
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7144
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7141
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7141
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7140
Chitinase Q54276 Q54276_SERMA Serratia marcescens 3 0.7139
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7133
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7128
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7116
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 2 0.7102
SKP1-like protein 1A Q39255 SKP1A_ARATH Arabidopsis thaliana 3 0.7071
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 2 0.7068
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7037
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7031

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