Coniine - Compound Card

Coniine

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Coniine

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Alkaloid
Canonical Smiles CCC[C@H]1CCCCN1
InChI InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/t8-/m0/s1
InChIKey NDNUANOUGZGEPO-QMMMGPOBSA-N
Formula C8H17N
HBA 1
HBD 1
MW 127.23
Rotatable Bonds 2
TPSA 12.03
LogP 1.93
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 9
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 127.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Aloe gillilandii Asphodelaceae Plantae 1593105

Showing of synonyms

  • Dagne E. (1996). Review of the chemistry of Aloes of Africa. Bulletin of the Chemical Society of Ethiopia,1996,10(1),89-103. [View] [PubMed]
CPRiL: 102886
Structure

SMILES: C1CCNCC1

Level: 0

Mol. Weight: 127.23 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.82
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.05
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.13

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.07
Plasma Protein Binding
27.04
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-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
10.7
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.68
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.7
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.66
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
1.09
Rat (Acute)
2.53
Rat (Chronic Oral)
1.92
Fathead Minnow
3.17
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
171.05
Hydration Free Energy
-4.46
Log(D) at pH=7.4
1.55
Log(P)
1.95
Log S
-0.65
Log(Vapor Pressure)
0.31
Melting Point
-21.19
pKa Acid
13.33
pKa Basic
10.68
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 3 0.9436
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 3 0.9436
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9070
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9070
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9035
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9035
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 3 0.8969
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 3 0.8969
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.8705
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.8705
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8054
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.8054
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7966
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7966
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7964
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7964
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7904
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7904
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7886
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7886
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7867
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7867
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7846
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7846
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7826
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7826
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7824
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7824
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7819
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7819
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7798
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7798
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7791
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7791
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7784
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7784
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7781
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7781
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7771
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7771
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7771
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 2 0.7771
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7745
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7745
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7745
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7745
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7729
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7729
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7694
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7694
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7685
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7685
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7672
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7672
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7670
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7670
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7657
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7657
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7649
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7649
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7636
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7636
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7614
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7614
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7604
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7604
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7595
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7595
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7566
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7566
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7559
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7559
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7556
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7556
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7550
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7550
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7540
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7540
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7540
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7540
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7528
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7528
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7528
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7528
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7523
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7523
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7522
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7522
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7516
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7516
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7515
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7515
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7508
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7508
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7493
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7493
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7492
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7492
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7487
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7487
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7486
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7486
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7483
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7483
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7466
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7466
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7457
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7457
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7455
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7455
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7442
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7442
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7426
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7426
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7426
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7426
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7418
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7418
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7410
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7410
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7400
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7400
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7374
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7374
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7354
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7354
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7347
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7347
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7335
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7335
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7310
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7310
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7296
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7296
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7284
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7284
Cytochrome P450 monooxygenase PikC O87605 PIKC_STRVZ Streptomyces venezuelae 2 0.7281
Cytochrome P450 monooxygenase PikC O87605 PIKC_STRVZ Streptomyces venezuelae 2 0.7281
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7230
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7230
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7229
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7229
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7205
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7205
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7203
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7203
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7189
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7189
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7187
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7187
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7165
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7165
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7161
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7161
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7148
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7148
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7146
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7146
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7125
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7125
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7113
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7113
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7086
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7086
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7021
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7021
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7010
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7010

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