Tetradeca-12-ene-8,10-diyne-1,4,5-triol - Compound Card

Tetradeca-12-ene-8,10-diyne-1,4,5-triol

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Tetradeca-12-ene-8,10-diyne-1,4,5-triol

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Alkyne
Canonical Smiles C/C=C/C#CC#CCCC(C(CCCO)O)O
InChI InChI=1S/C14H20O3/c1-2-3-4-5-6-7-8-10-13(16)14(17)11-9-12-15/h2-3,13-17H,8-12H2,1H3/b3-2+
InChIKey YWMHLJYRWSEYHI-NSCUHMNNSA-N
Formula C14H20O3
HBA 3
HBD 3
MW 236.31
Rotatable Bonds 6
TPSA 60.69
LogP 0.84
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 17
Formal Charge 0
Fraction CSP3 0.57
Exact Mass 236.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Hyoseris lucida Asteraceae Plantae 268074

Showing of synonyms

  • El-Masry S, Ghazy NM, et al. (1983). An acetylenic triol from Hyoseris lucida. Phytochemistry,1983,22(2),592-593. [View]
Pubchem: 13887803

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.64
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.81
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)
0.55
Plasma Protein Binding
14.78
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
8.04
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.46
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.12
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.43
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
4.45
Rat (Acute)
2.06
Rat (Chronic Oral)
2.03
Fathead Minnow
4.14
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
367.36
Hydration Free Energy
-12.38
Log(D) at pH=7.4
1.19
Log(P)
1.97
Log S
-1.82
Log(Vapor Pressure)
-6.44
Melting Point
54.07
pKa Acid
9.48
pKa Basic
2.35
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9189
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.9189
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.9143
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.9143
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.9011
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.9011
Reaction center protein L chain P0C0Y8 RCEL_RHOSH Rhodobacter sphaeroides 3 0.8857
Reaction center protein L chain P0C0Y8 RCEL_RHOSH Rhodobacter sphaeroides 3 0.8857
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.8853
Glycogenin-1 P46976 GLYG_HUMAN Homo sapiens 3 0.8853
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8850
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8850
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.8691
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.8691
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.8675
4-alpha-glucanotransferase O87172 MALQ_THETH Thermus thermophilus 3 0.8675
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8596
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8596
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.8573
Gag-Pol polyprotein P0C6F2 POL_HV1LW Human immunodeficiency virus type 1 group M subtype B 3 0.8573
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.8529
Glycogen synthase P0A6U8 GLGA_ECOLI Escherichia coli 3 0.8529
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.8504
Beta-glucosidase 1A Q25BW5 BGL1A_PHACH Phanerodontia chrysosporium 3 0.8504
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8489
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8489
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 3 0.8487
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 3 0.8487
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8465
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8465
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8376
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8376
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8363
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.8363
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.8296
Beta-glucosidase A Q08638 BGLA_THEMA Thermotoga maritima 3 0.8296
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8284
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8284
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.8257
Lactose operon repressor P03023 LACI_ECOLI Escherichia coli 3 0.8257
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8244
Iota toxin component Ia Q46220 Q46220_CLOPF Clostridium perfringens 3 0.8244
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8203
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8203
Beta-glucosidase Q8T0W7 Q8T0W7_9NEOP Neotermes koshunensis 3 0.8173
Beta-glucosidase Q8T0W7 Q8T0W7_9NEOP Neotermes koshunensis 3 0.8173
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8158
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8158
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.8129
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.8129
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8121
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8121
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8025
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8025
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8025
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8025
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7917
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7917
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7886
Lysosomal acid glucosylceramidase P04062 GLCM_HUMAN Homo sapiens 3 0.7886
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7842
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7842
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7804
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7804
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 3 0.7786
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 3 0.7786
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7512
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7512
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7388
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7388
Xylose isomerase P12070 XYLA_ARTS7 Arthrobacter sp 3 0.7348
Xylose isomerase P12070 XYLA_ARTS7 Arthrobacter sp 3 0.7348
Tachylectin-2 Q27084 TAL2_TACTR Tachypleus tridentatus 3 0.7198
Tachylectin-2 Q27084 TAL2_TACTR Tachypleus tridentatus 3 0.7198
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7068
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7068
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7062
TamL D3Y1I2 D3Y1I2_9ACTN Streptomyces sp. 307-9 2 0.7062

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