6-hydroxymethyl-hepta-6-ene-2,5-dione - Compound Card

6-hydroxymethyl-hepta-6-ene-2,5-dione

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6-hydroxymethyl-hepta-6-ene-2,5-dione

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Ketone
Canonical Smiles CC(=O)CCC(=O)C(=C)CO
InChI InChI=1S/C8H12O3/c1-6(5-9)8(11)4-3-7(2)10/h9H,1,3-5H2,2H3
InChIKey OUWAGQDIAXXNBV-UHFFFAOYSA-N
Formula C8H12O3
HBA 3
HBD 1
MW 156.18
Rotatable Bonds 5
TPSA 54.37
LogP 0.47
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 0.5
Exact Mass 156.08
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Chrysothamnus viscidiflorus Asteraceae Plantae 72914

Showing of synonyms

  • Ahmed AA, Hegazy MEF, et al. (2006). Constituents of Chrysothamnus viscidiflorus. Phytochemistry,2006,67,1547-1553. [View] [PubMed]
Pubchem: 16085190
Nmrshiftdb2: 60071004

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.35
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.02
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.94

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.12
Plasma Protein Binding
10.81
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
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
8.19
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.11
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.02
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.16
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
1.71
Rat (Acute)
2.11
Rat (Chronic Oral)
2.05
Fathead Minnow
3.69
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
252.52
Hydration Free Energy
-10.41
Log(D) at pH=7.4
-0.72
Log(P)
-0.09
Log S
-0.12
Log(Vapor Pressure)
-3.21
Melting Point
52.36
pKa Acid
10.36
pKa Basic
4.48
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9635
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9635
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.9085
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.9085
Ascorbate-specific PTS system EIIC component P39301 ULAA_ECOLI Escherichia coli 3 0.8772
Ascorbate-specific PTS system EIIC component P39301 ULAA_ECOLI Escherichia coli 3 0.8772
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.8356
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.8356
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7969
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7969
Xylose isomerase P12070 XYLA_ARTS7 Arthrobacter sp 3 0.7891
Xylose isomerase P12070 XYLA_ARTS7 Arthrobacter sp 3 0.7891
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7779
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7779
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 3 0.7156
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 3 0.7156
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.7097
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.7097
Peptide deformylase P0A6K3 DEF_ECOLI Escherichia coli 3 0.7090
Peptide deformylase P0A6K3 DEF_ECOLI Escherichia coli 3 0.7090
Glycogen phosphorylase, muscle form P00489 PYGM_RABIT Oryctolagus cuniculus 3 0.7069
Glycogen phosphorylase, muscle form P00489 PYGM_RABIT Oryctolagus cuniculus 3 0.7069
Glucosamine-6-phosphate deaminase P0A759 NAGB_ECOLI Escherichia coli 3 0.7050
Glucosamine-6-phosphate deaminase P0A759 NAGB_ECOLI Escherichia coli 3 0.7050

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