Pentadecane - Compound Card

Pentadecane

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Pentadecane

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: N-Alkane
Canonical Smiles CCCCCCCCCCCCCCC
InChI InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
InChIKey YCOZIPAWZNQLMR-UHFFFAOYSA-N
Formula C15H32
HBA 0
HBD 0
MW 212.42
Rotatable Bonds 12
TPSA 0.0
LogP 6.1
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 15
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 212.25
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Senecio serratuloides Asteraceae Plantae 2976806

Showing of synonyms

  • Tata CM, Ndinteh D, et al. (2020). Fractionation and bioassay-guided isolation of antihypertensive components of Senecio serratuloides. Cogent Medicine,2020 , 7(1). [View]
Pubchem: 12391
Kegg Ligand: C08388
Chebi: 28897
Nmrshiftdb2: 60018694
Metabolights: MTBLC28897
Pdb Ligand: MYS
CPRiL: 79622

No scaffolds available.

Antihypertensive

Absorption

Caco-2 (logPapp)
-4.68
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.75
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-3.56

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.86
Plasma Protein Binding
13.09
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
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
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
6.84
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
2.17
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.64
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
4.7
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
6.82
Rat (Acute)
1.12
Rat (Chronic Oral)
2.38
Fathead Minnow
4.15
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
269.2
Hydration Free Energy
2.75
Log(D) at pH=7.4
5.79
Log(P)
8.5
Log S
-7.61
Log(Vapor Pressure)
-2.14
Melting Point
13.1
pKa Acid
11.76
pKa Basic
11.04
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8521
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8072
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8009
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7930
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7919
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7899
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7881
Peridinin-chlorophyll a protein, high-salt form O76183 O76183_AMPCA Amphidinium carterae 2 0.7857
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7808
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7789
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7756
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7680
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7664
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7641
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7558
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7547
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7435
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7321
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7204
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7151
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7027

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