6-propyltridecane - Compound Card

6-propyltridecane

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6-propyltridecane

Structure
Zoomed Structure
  • Family: Fungi - Hypocreaceae
  • Kingdom: Fungi
  • Class: Lipid
Canonical Smiles CCCCCCCC(CCCCC)CCC
InChI InChI=1S/C16H34/c1-4-7-9-10-12-15-16(13-6-3)14-11-8-5-2/h16H,4-15H2,1-3H3
InChIKey HMKBVDFFYNUAKM-UHFFFAOYSA-N
Formula C16H34
HBA 0
HBD 0
MW 226.45
Rotatable Bonds 12
TPSA 0.0
LogP 6.34
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 226.27
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Hypocrea lixii Hypocreaceae Fungi 1491472

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]
Pubchem: 521567
Nmrshiftdb2: 60019299

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.49
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.07
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.48

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.56
Plasma Protein Binding
14.64
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
8.13
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.71
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.05
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.29
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
6.66
Rat (Acute)
1.12
Rat (Chronic Oral)
2.12
Fathead Minnow
4.13
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
269.47
Hydration Free Energy
3.99
Log(D) at pH=7.4
6.16
Log(P)
8.54
Log S
-6.75
Log(Vapor Pressure)
-2.11
Melting Point
-20.6
pKa Acid
12.63
pKa Basic
10.47
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 0.9251
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8976
Methyl-branched lipid omega-hydroxylase P9WPP3 CP124_MYCTU Mycobacterium tuberculosis 3 0.8406
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.8334
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8229
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8112
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8093
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7993
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7990
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7983
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7900
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7885
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7874
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7840
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7818
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7812
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7800
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7789
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7786
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7766
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7764
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7764
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7749
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7744
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7742
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7736
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7724
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7421
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7404
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7342
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7288
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7263
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7258
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7256
Prostaglandin G/H synthase 2 Q05769 PGH2_MOUSE Mus musculus 3 0.7239
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7142
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7118
Vitamin D 25-hydroxylase Q6VVX0 CP2R1_HUMAN Homo sapiens 3 0.7076
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7052
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7049
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7013

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