Feroxin A - Compound Card

Feroxin A

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Feroxin A

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Naphthalene Derivative
Canonical Smiles OC[C@H]1OC(OC2CC(C)c3c(C2)cc(cc3O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C17H24O8/c1-7-2-10(4-8-3-9(19)5-11(20)13(7)8)24-17-16(23)15(22)14(21)12(6-18)25-17/h3,5,7,10,12,14-23H,2,4,6H2,1H3/t7?,10?,12-,14-,15+,16-,17?/m1/s1
InChIKey OFPJQOYOGGSWNY-CBIYLYSUSA-N
Formula C17H24O8
HBA 8
HBD 6
MW 356.37
Rotatable Bonds 3
TPSA 139.84
LogP -0.67
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 25
Formal Charge 0
Fraction CSP3 0.65
Exact Mass 356.15
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Cape aloe Asphodelaceae Plantae 25641

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]

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)CCC(C2)OC3CCCCO3

Level: 1

Mol. Weight: 356.37 g/mol

Structure

SMILES: C1CCCc(c12)cccc2

Level: 0

Mol. Weight: 356.37 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 356.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.93
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.37
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-0.91

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.52
Plasma Protein Binding
40.82
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
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.72
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.82
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.22
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.22
Micronucleos
Toxic
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
-1.77
Rat (Acute)
2.12
Rat (Chronic Oral)
3.38
Fathead Minnow
3.7
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
462.97
Hydration Free Energy
-15.3
Log(D) at pH=7.4
0.06
Log(P)
-0.67
Log S
-2.24
Log(Vapor Pressure)
-10.6
Melting Point
164.61
pKa Acid
5.97
pKa Basic
6.78
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9402
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9402
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9132
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9132
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.9074
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.9074
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9037
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9037
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8961
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8961
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8949
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8949
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8925
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8925
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8888
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8888
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8849
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8849
NADPH-dependent 7-cyano-7-deazaguanine reductase Q9KTK0 QUEF_VIBCH Vibrio cholerae serotype O1 3 0.8772
NADPH-dependent 7-cyano-7-deazaguanine reductase Q9KTK0 QUEF_VIBCH Vibrio cholerae serotype O1 3 0.8772
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8770
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8770
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8742
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8742
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8741
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8741
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8681
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8681
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.8679
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.8679
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8631
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8631
Biotin carboxylase P24182 ACCC_ECOLI Escherichia coli 3 0.8590
Biotin carboxylase P24182 ACCC_ECOLI Escherichia coli 3 0.8590
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8581
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8581
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8391
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8391
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.8355
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.8355
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8353
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8353
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8352
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8352
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8115
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8115
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.8070
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.8070
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 3 0.7968
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 3 0.7968
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7959
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7959
Dihydrofolate reductase P0ABQ4 DYR_ECOLI Escherichia coli 4 0.7932
Dihydrofolate reductase P0ABQ4 DYR_ECOLI Escherichia coli 4 0.7932
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A Q13946 PDE7A_HUMAN Homo sapiens 3 0.7854
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A Q13946 PDE7A_HUMAN Homo sapiens 3 0.7854
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7832
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7832
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7778
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7778
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7719
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7719
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7682
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7682
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.7616
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.7616
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7610
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7610
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7572
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7572
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7565
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7565
Avidin P02701 AVID_CHICK Gallus gallus 3 0.7537
Avidin P02701 AVID_CHICK Gallus gallus 3 0.7537
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7536
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7536
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.7517
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.7517
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7490
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7490
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7471
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7471
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase P62617 ISPF_ECOLI Escherichia coli 3 0.7470
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase P62617 ISPF_ECOLI Escherichia coli 3 0.7470
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7441
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7441
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.7412
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.7412
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7402
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7402
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7376
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7376
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7361
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7361
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7360
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7360
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7343
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7343
Flavin-dependent thymidylate synthase Q9WYT0 THYX_THEMA Thermotoga maritima 3 0.7320
Flavin-dependent thymidylate synthase Q9WYT0 THYX_THEMA Thermotoga maritima 3 0.7320
tRNA-guanine(15) transglycosylase O58843 ATGT_PYRHO Pyrococcus horikoshii 3 0.7290
tRNA-guanine(15) transglycosylase O58843 ATGT_PYRHO Pyrococcus horikoshii 3 0.7290
Thymidine phosphorylase P07650 TYPH_ECOLI Escherichia coli 4 0.7270
Thymidine phosphorylase P07650 TYPH_ECOLI Escherichia coli 4 0.7270
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7269
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7269
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7255
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7255
glutaryl-CoA dehydrogenase (ETF) Q3JP94 Q3JP94_BURP1 Burkholderia pseudomallei 2 0.7252
glutaryl-CoA dehydrogenase (ETF) Q3JP94 Q3JP94_BURP1 Burkholderia pseudomallei 2 0.7252
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7228
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7228
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 3 0.7226
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 3 0.7226
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7198
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7198
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7197
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7197
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 3 0.7188
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 3 0.7188
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 3 0.7173
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 3 0.7173
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 3 0.7170
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 3 0.7170
Ribosome-inactivating protein 3 P25891 RIP3_MAIZE Zea mays 3 0.7167
Ribosome-inactivating protein 3 P25891 RIP3_MAIZE Zea mays 3 0.7167
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7160
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7160
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7150
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7150
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7140
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7140
Acetylcholinesterase P22303 ACES_HUMAN Homo sapiens 3 0.7133
Acetylcholinesterase P22303 ACES_HUMAN Homo sapiens 3 0.7133
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7123
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.7123
Tetracycline repressor protein class B from transposon Tn10 P04483 TETR2_ECOLX Escherichia coli 3 0.7104
Tetracycline repressor protein class B from transposon Tn10 P04483 TETR2_ECOLX Escherichia coli 3 0.7104
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7097
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7097
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7087
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7087
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7079
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7079
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7079
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7079
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7063
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7063
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B Q13370 PDE3B_HUMAN Homo sapiens 3 0.7056
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B Q13370 PDE3B_HUMAN Homo sapiens 3 0.7056
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7043
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7043
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7040
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7040
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7023
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7023

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