2-hydroperoxyhexane - Compound Card

2-hydroperoxyhexane

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2-hydroperoxyhexane

Structure
Zoomed Structure
  • Family: Plantae - Cannabaceae
  • Kingdom: Plantae
  • Class: Branched Alkane
Canonical Smiles CC(OO)CCCC
InChI InChI=1S/C6H14O2/c1-3-4-5-6(2)8-7/h6-7H,3-5H2,1-2H3
InChIKey XWXUHAUZCICPHE-UHFFFAOYSA-N
Formula C6H14O2
HBA 2
HBD 1
MW 118.18
Rotatable Bonds 4
TPSA 29.46
LogP 2.05
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 8
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 118.1
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Celtis africana Cannabaceae Plantae 266494

Showing of synonyms

  • Kudzanai IT, Evonia KN, et al. (2020). Antibacterial activity and gas chromatography mass spectrometry (GC–MS)-based metabolite profiles of Celtis africana and its endophytic extracts. Industrial Crops and Products, 2020,157, 112933. [View]

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.62
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.51
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.2

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.02
Plasma Protein Binding
16.72
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
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
8.67
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.04
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.94
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.36
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
2.49
Rat (Acute)
2.07
Rat (Chronic Oral)
1.85
Fathead Minnow
3.25
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
143.47
Hydration Free Energy
-8.99
Log(D) at pH=7.4
1.39
Log(P)
1.87
Log S
-1.16
Log(Vapor Pressure)
-0.08
Melting Point
-45.49
pKa Acid
11.66
pKa Basic
6.83
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9837
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.9652
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 3 0.9532
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.9518
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.9387
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.9274
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9217
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.9144
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9141
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.9114
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9100
Aromatase P11511 CP19A_HUMAN Homo sapiens 3 0.9049
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.9045
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9013
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8966
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8885
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.8747
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8683
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8666
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 3 0.8597
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8535
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8488
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8477
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.8450
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8335
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.8279
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8204
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 3 0.8163
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8125
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.8044
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.8042
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8030
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.8016
Gibberellin receptor GID1A Q9MAA7 GID1A_ARATH Arabidopsis thaliana 3 0.7966
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7955
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7936
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7932
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7925
Gibberellin receptor GID1 Q6L545 GID1_ORYSJ Oryza sativa subsp. japonica 3 0.7924
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7910
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7907
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7896
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7869
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7862
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7858
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7857
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7834
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7824
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7821
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7818
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7808
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7808
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7807
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7806
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7801
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7797
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7796
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7782
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7781
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7775
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7773
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7754
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7751
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7751
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7742
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7741
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7739
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7739
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7735
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7734
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7719
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7719
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7718
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7712
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7699
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7693
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7693
Multidrug transporter MdfA P0AEY8 MDFA_ECOLI Escherichia coli 3 0.7692
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7685
Androgen receptor O97775 ANDR_PANTR Pan troglodytes 3 0.7683
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7679
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7678
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7672
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7670
Jasmonoyl--L-amino acid synthetase JAR1 Q9SKE2 JAR1_ARATH Arabidopsis thaliana 3 0.7664
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7664
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7663
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7661
Androgen receptor P19091 ANDR_MOUSE Mus musculus 3 0.7647
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7646
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7645
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7644
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7642
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7640
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7640
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7637
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7636
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7626
Androgen receptor O97775 ANDR_PANTR Pan troglodytes 3 0.7619
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7617
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7614
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7612
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7612
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7610
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7609
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7598
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7595
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 3 0.7578
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7577
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7574
Androgen receptor O97775 ANDR_PANTR Pan troglodytes 3 0.7570
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7562
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7554
Androgen receptor O97775 ANDR_PANTR Pan troglodytes 3 0.7552
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7550
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7550
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7549
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7524
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7515
Androgen receptor O97775 ANDR_PANTR Pan troglodytes 3 0.7504
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7497
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7480
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7476
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7472
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7469
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7462
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7453
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7448
Androgen receptor O97775 ANDR_PANTR Pan troglodytes 3 0.7447
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7445
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7444
Androgen receptor O97775 ANDR_PANTR Pan troglodytes 3 0.7436
Androgen receptor O97775 ANDR_PANTR Pan troglodytes 3 0.7419
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7410
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7394
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7393
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7392
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7391
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7376
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7375
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7374
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7360
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7351
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7349
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7343
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7306
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7284
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7254
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7238
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7229
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7229
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7215
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7131
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7126
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7119
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7119
Corticosteroid-binding globulin P31211 CBG_RAT Rattus norvegicus 3 0.7114
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7109
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7104
Cholesterol oxidase P22637 CHOD_BREST Brevibacterium sterolicum 3 0.7094
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7088
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7083
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 2 0.7069
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7001

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