Tridecane - Compound Card

Tridecane

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Tridecane

Structure
Zoomed Structure
  • Family: Plantae - Brassicaceae
  • Kingdom: Fungi, Plantae
  • Class: Lipid
Canonical Smiles CCCCCCCCCCCCC
InChI InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
InChIKey IIYFAKIEWZDVMP-UHFFFAOYSA-N
Formula C13H28
HBA 0
HBD 0
MW 184.37
Rotatable Bonds 10
TPSA 0.0
LogP 5.32
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 13
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 184.22
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Hypocrea lixii Hypocreaceae Fungi 1491472
2 Brassica oleracea Brassicaceae Plantae 3712

Showing of synonyms

  • Chebet ON, Omosa LK, et al. (2021). Mechanism of Action of Endophytic Fungi Hypocrea lixii and Beauveria bassiana in Phaseolus vulgaris as Biopesticides against Pea Leafminer and Fall Armyworm. Molecules 2021, 26(18), 5694. [View] [PubMed]
  • Ben Sassi A, Ascrizzi R, et al. (2022). Volatiles, phenolic compounds, antioxidant and antibacterial properties of kohlrabi leaves. Natural product research, 2022, 36(12), 3143-3148. [View] [PubMed]
Pubchem: 12388
Kegg Ligand: C13834
Chebi: 35998
Nmrshiftdb2: 30000181
Metabolights: MTBLC35998
Pdb Ligand: TRD
CPRiL: 132064

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.52
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.68
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.47

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.57
Plasma Protein Binding
12.09
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
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
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.27
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
2.4
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.52
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.49
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
6.05
Rat (Acute)
1.16
Rat (Chronic Oral)
2.27
Fathead Minnow
4.06
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
234.19
Hydration Free Energy
2.84
Log(D) at pH=7.4
5.26
Log(P)
7.45
Log S
-7.49
Log(Vapor Pressure)
-1.32
Melting Point
-4.58
pKa Acid
11.98
pKa Basic
11.57
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 0.9175
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9026
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8091
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7856
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7852
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7821
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7811
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7756
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7755
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7745
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7586
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7577
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7561
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7552
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7540
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7466
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7455
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7446
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7433
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7432
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7384
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7331
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7302
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7297
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7188
Peridinin-chlorophyll a protein, high-salt form O76183 O76183_AMPCA Amphidinium carterae 2 0.7172
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7155
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7140
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7063
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7001

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