5-ethylnonane - Compound Card

5-ethylnonane

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5-ethylnonane

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Fatty Alkane
Canonical Smiles CCCCC(CCCC)CC
InChI InChI=1S/C11H24/c1-4-7-9-11(6-3)10-8-5-2/h11H,4-10H2,1-3H3
InChIKey QPOVZYGNFWRMJE-UHFFFAOYSA-N
Formula C11H24
HBA 0
HBD 0
MW 156.31
Rotatable Bonds 7
TPSA 0.0
LogP 4.39
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 156.19
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Newtonia griffoniana Leguminosae/Fabaceae Plantae 148736

Showing of synonyms

  • Kinyok MJ, Bonnet S, et al. (2017). A new flavanolignan and a new alkane from the Stem bark of Newtonia griffoniana.. Natural product research,2017, 31(19), 2233-2238. [View] [PubMed]
Pubchem: 530112

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.16
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.71
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.24

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.76
Plasma Protein Binding
12.22
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
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
9.47
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
3.14
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.72
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.47
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
4.84
Rat (Acute)
1.2
Rat (Chronic Oral)
1.87
Fathead Minnow
3.81
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
185.07
Hydration Free Energy
3.47
Log(D) at pH=7.4
4.62
Log(P)
6.05
Log S
-6.06
Log(Vapor Pressure)
-0.08
Melting Point
-66.95
pKa Acid
13.76
pKa Basic
12.65
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.9975
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9966
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9903
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9249
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9038
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8880
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8564
Retinoic acid receptor RXR Q8T5C6 RXR_BIOGL Biomphalaria glabrata 3 0.8350
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8345
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8301
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.8235
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.8199
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8176
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8173
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8171
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8111
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.8108
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8099
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8089
Lanosterol synthase P48449 ERG7_HUMAN Homo sapiens 3 0.8075
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8073
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.8062
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8054
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8044
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8036
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.8034
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.8008
Retinoic acid receptor RXR-alpha P28700 RXRA_MOUSE Mus musculus 3 0.7996
Retinoic acid receptor beta P10826 RARB_HUMAN Homo sapiens 3 0.7992
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7989
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7953
Putative cytochrome P450 120 Q59990 CP120_SYNY3 Synechocystis sp 3 0.7939
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7936
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7936
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7911
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7904
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7901
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7897
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.7890
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7878
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7851
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7848
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7835
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7833
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7831
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7830
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7825
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7823
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7823
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7803
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7800
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7799
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7794
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7791
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7783
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7780
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7778
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7774
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7767
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7764
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7761
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7761
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7756
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7751
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7749
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7744
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7736
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7730
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7725
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7722
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7716
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7710
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7707
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7701
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7694
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7672
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7672
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7658
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7654
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7643
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7641
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7636
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7627
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7621
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7615
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7602
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 2 0.7580
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7579
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7554
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7550
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7548
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7541
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7532
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7510
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7486
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7482
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7469
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7468
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7462
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7452
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7451
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7450
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7448
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7436
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7427
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7425
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7419
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7400
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7390
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7389
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7357
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 3 0.7352
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7350
Vitamin D3 receptor P11473 VDR_HUMAN Homo sapiens 3 0.7349
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7345
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7333
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7324
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7297
Gag-Pol polyprotein P03366 POL_HV1B1 Human immunodeficiency virus type 1 group M subtype B 3 0.7293
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7268
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7246
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7230
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7199
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7190
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7173
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7156
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7150
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7103
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7102
Vitamin D3 receptor A Q9PTN2 VDRA_DANRE Danio rerio 3 0.7084
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7079
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7072
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 2 0.7019

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