7-methyltetradecane - Compound Card

7-methyltetradecane

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7-methyltetradecane

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Fatty Alkane
Canonical Smiles CCCCCCCC(CCCCCC)C
InChI InChI=1S/C15H32/c1-4-6-8-10-12-14-15(3)13-11-9-7-5-2/h15H,4-14H2,1-3H3
InChIKey QUMVEMCGRQYIQG-UHFFFAOYSA-N
Formula C15H32
HBA 0
HBD 0
MW 212.42
Rotatable Bonds 11
TPSA 0.0
LogP 5.95
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 Anthonotha macrophylla Leguminosae/Fabaceae Plantae 162653

Showing of synonyms

  • Kinyok MJ, Wilhelm A, et al. (2021). Chemical constituents of the leaves of Anthonotha macrophylla (Leguminosae).. Natural product research,2021, 35(21), 3865-3872. [View] [PubMed]
Pubchem: 529903

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.5
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.96
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.38

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.5
Plasma Protein Binding
15.35
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
8.31
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.76
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.14
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.94
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
6.31
Rat (Acute)
1.13
Rat (Chronic Oral)
2.09
Fathead Minnow
4.09
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
255.55
Hydration Free Energy
3.75
Log(D) at pH=7.4
5.75
Log(P)
8.25
Log S
-7.04
Log(Vapor Pressure)
-1.68
Melting Point
-22.64
pKa Acid
12.58
pKa Basic
10.79
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9915
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9882
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.9731
Rhodopsin P02699 OPSD_BOVIN Bos taurus 3 0.9567
Cholesterol side-chain cleavage enzyme, mitochondrial P05108 CP11A_HUMAN Homo sapiens 3 0.9271
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9249
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.9200
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8993
Beta-elicitin cinnamomin P15569 ELIB_PHYCI Phytophthora cinnamomi 3 0.8915
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8741
Japanin M1MR49 M1MR49_RHIAP Rhipicephalus appendiculatus 3 0.8532
Lanosterol 14-alpha demethylase CYP51 P10614 CP51_YEAST Saccharomyces cerevisiae 3 0.8399
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.8370
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8305
Putative cytochrome P450 120 Q59990 CP120_SYNY3 Synechocystis sp 3 0.8296
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.8284
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.8278
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.8259
Lanosterol synthase P48449 ERG7_HUMAN Homo sapiens 3 0.8252
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.8227
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.8215
Cartilage oligomeric matrix protein Q9R0G6 COMP_MOUSE Mus musculus 3 0.8195
Cellular retinol-binding protein type II Q8UVG6 Q8UVG6_DANRE Danio rerio 3 0.8156
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.8152
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.8149
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.8108
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8108
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8100
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.8096
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.8081
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8074
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.8073
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8073
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8064
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.8048
Cholesterol side-chain cleavage enzyme, mitochondrial P00189 CP11A_BOVIN Bos taurus 3 0.8044
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.8039
Methyl-branched lipid omega-hydroxylase P9WPP3 CP124_MYCTU Mycobacterium tuberculosis 3 0.8028
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.8026
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.8019
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.8000
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7999
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7995
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7995
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7994
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7989
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7983
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7977
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7976
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7973
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7942
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7936
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7935
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7935
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7932
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7931
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7923
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7919
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7916
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7913
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7911
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.7909
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7909
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7908
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7905
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7904
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7902
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7901
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7900
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7895
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7885
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7885
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7885
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7876
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7868
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7863
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7858
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7855
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7854
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7854
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7853
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7851
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7850
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7849
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7846
Enoyl-[acyl-carrier-protein] reductase [NADH] P9WGR1 INHA_MYCTU Mycobacterium tuberculosis 2 0.7846
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7840
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7835
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7835
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7832
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7830
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7825
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7825
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7823
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7820
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7819
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7815
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7811
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7809
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7807
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7805
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7801
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7799
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7799
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7795
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7795
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7791
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7787
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7785
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7781
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7780
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7772
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7769
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7757
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7756
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7755
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7753
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7752
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7743
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7734
Cellular retinoic acid-binding protein 2 P29373 RABP2_HUMAN Homo sapiens 2 0.7733
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7718
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7710
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7671
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7580
Peridinin-chlorophyll a protein, high-salt form O76183 O76183_AMPCA Amphidinium carterae 2 0.7552
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7504
Vitamin D 25-hydroxylase Q6VVX0 CP2R1_HUMAN Homo sapiens 3 0.7486
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7465
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 3 0.7441
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7437
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7410
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7303
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7295
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7260
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 2 0.7260
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7192
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7153
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7099
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7071
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 2 0.7061
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7052
Prostaglandin G/H synthase 2 Q05769 PGH2_MOUSE Mus musculus 3 0.7025
Nuclear receptor ROR-alpha P35398 RORA_HUMAN Homo sapiens 3 0.7013

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