9,10-dihydroxy-12-octadecenoic - Compound Card

9,10-dihydroxy-12-octadecenoic

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9,10-dihydroxy-12-octadecenoic

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Fatty Acid
    • Subclass: Hydroxylated Fatty Acid
Canonical Smiles CCCCC/C=C/CC(C(CCCCCCCC(=O)O)O)O
InChI InChI=1S/C18H34O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h7,10,16-17,19-20H,2-6,8-9,11-15H2,1H3,(H,21,22)/b10-7+
InChIKey XEBKSQSGNGRGDW-JXMROGBWSA-N
Formula C18H34O4
HBA 3
HBD 3
MW 314.47
Rotatable Bonds 15
TPSA 77.76
LogP 4.05
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.83
Exact Mass 314.25
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Erigeron floribundus Asteraceae 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: 5282958
Chebi: 190147
CPRiL: 176760

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.19
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.65
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-4.11

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.81
Plasma Protein Binding
17.92
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
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
0.15
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-0.55
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.9
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
4.78
Rat (Acute)
1.24
Rat (Chronic Oral)
2.72
Fathead Minnow
4.01
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
391.74
Hydration Free Energy
-7.58
Log(D) at pH=7.4
0.91
Log(P)
4.35
Log S
-3.12
Log(Vapor Pressure)
-8.32
Melting Point
47.82
pKa Acid
5.08
pKa Basic
6.74
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
thiamine diphosphokinase Q82ZE3 Q82ZE3_ENTFA Enterococcus faecalis 3 0.9476
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase B1MKD5 B1MKD5_MYCA9 Mycobacteroides abscessus 3 0.9408
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.9370
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.9083
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 3 0.8923
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase B1MKD5 B1MKD5_MYCA9 Mycobacteroides abscessus 3 0.8683
Suppressor of disruption of TFIIS P53078 SDT1_YEAST Saccharomyces cerevisiae 3 0.8673
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.8409
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7825
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 3 0.7765
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7707
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7605
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 P28907 CD38_HUMAN Homo sapiens 3 0.7571
Predicted acetyltransferase Q97ML2 Q97ML2_CLOAB Clostridium acetobutylicum 3 0.7543
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.7519
Transcriptional regulator URE2 P23202 URE2_YEAST Saccharomyces cerevisiae 3 0.7492
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7475
Avidin-related protein 4/5 P56734 AVR4_CHICK Gallus gallus 3 0.7420
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7358
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7345
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7258
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7246
Raucaffricine-O-beta-D-glucosidase Q9SPP9 RG1_RAUSE Rauvolfia serpentina 3 0.7245
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7210
Regulatory protein SdiA P07026 SDIA_ECOLI Escherichia coli 3 0.7187
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7125
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7080
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7075
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7055
A disintegrin and metalloproteinase with thrombospondin motifs 5 Q9UNA0 ATS5_HUMAN Homo sapiens 4 0.7040
Isopenicillin N synthase P05326 IPNS_EMENI Emericella nidulans 2 0.7031
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7027

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