17,18-dihydroxyoctadeca-9,11,13,15-tetraynoic acid - Compound Card

17,18-dihydroxyoctadeca-9,11,13,15-tetraynoic acid

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17,18-dihydroxyoctadeca-9,11,13,15-tetraynoic acid

Structure
Zoomed Structure
  • Family: Plantae - Annonaceae
  • Kingdom: Plantae
  • Class: Lipid
    • Subclass: Fatty Acid
Canonical Smiles OC[C@@H](C#CC#CC#CC#CCCCCCCCC(=O)O)O
InChI InChI=1S/C18H20O4/c19-16-17(20)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18(21)22/h17,19-20H,3,5,7,9,11,13,15-16H2,(H,21,22)/t17-/m1/s1
InChIKey HDRUWFRNPPKRDB-QGZVFWFLSA-N
Formula C18H20O4
HBA 3
HBD 3
MW 300.35
Rotatable Bonds 8
TPSA 77.76
LogP 1.17
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.5
Exact Mass 300.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Mkilua fragrans Annonaceae Plantae 49754

Showing of synonyms

  • Baraza LD, Nkunya MH, et al. (2006). C18 tetraynoic fatty acids and essential oil composition of Mkilua fragrans. Natural Product Research,2006,20(2),187-193. [View] [PubMed]
Pubchem: 10447521
Nmrshiftdb2: 70115454

No compound-protein relationship available.

No scaffolds available.

Antifungal

Absorption

Caco-2 (logPapp)
-4.76
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.09
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.76

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.78
Plasma Protein Binding
39.62
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
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.61
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.42
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.19
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.31
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
6.22
Rat (Acute)
2.39
Rat (Chronic Oral)
2.22
Fathead Minnow
4.21
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
439.02
Hydration Free Energy
-7.58
Log(D) at pH=7.4
1.37
Log(P)
4.76
Log S
-2.89
Log(Vapor Pressure)
-8.51
Melting Point
102.33
pKa Acid
4.96
pKa Basic
2.06

No predicted protein targets found for this compound.

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