2'-O-formoylaloesin - Compound Card

2'-O-formoylaloesin

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2'-O-formoylaloesin

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Chromone
Canonical Smiles O=CO[C@H]1[C@H](O)[C@@H](O)[C@@H](OC1c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)O)CO
InChI InChI=1S/C19H20O11/c1-7(22)2-8-3-9(23)13-10(24)4-11(25)14(17(13)29-8)18-19(28-6-21)16(27)15(26)12(5-20)30-18/h3-4,6,12,15-16,18-20,24-27H,2,5H2,1H3/t12-,15-,16+,18?,19-/m0/s1
InChIKey QNCHIRQDSFHUQR-BDIJOSORSA-N
Formula C19H20O11
HBA 11
HBD 5
MW 424.36
Rotatable Bonds 6
TPSA 183.96
LogP -0.97
Number Rings 3
Number Aromatic Rings 2
Heavy Atom Count 30
Formal Charge 0
Fraction CSP3 0.42
Exact Mass 424.1
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Aloe arborescens Asphodelaceae Plantae 45385

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: O=c1ccoc(c12)c(ccc2)C3CCCCO3

Level: 1

Mol. Weight: 424.36 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 424.36 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 424.36 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.65
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.21
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-0.63

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.75
Plasma Protein Binding
61.31
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
9.17
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.3
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.96
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.88
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
-18.35
Rat (Acute)
2.17
Rat (Chronic Oral)
3.92
Fathead Minnow
4.19
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
540.51
Hydration Free Energy
-10.83
Log(D) at pH=7.4
-0.07
Log(P)
-0.56
Log S
-3.37
Log(Vapor Pressure)
-10.66
Melting Point
178.22
pKa Acid
5.15
pKa Basic
4.89
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.9223
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.9223
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8970
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8970
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8725
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8725
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8715
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8715
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.8649
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.8649
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8249
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8249
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.8230
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.8230
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.8200
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.8200
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8179
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8179
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7975
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7975
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 4 0.7790
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 4 0.7790
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.7712
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.7712
Spermidine synthase P19623 SPEE_HUMAN Homo sapiens 4 0.7688
Spermidine synthase P19623 SPEE_HUMAN Homo sapiens 4 0.7688
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7641
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7641
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 5 0.7609
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 5 0.7609
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7591
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7591
Gag-Pol polyprotein P03369 POL_HV1A2 Human immunodeficiency virus type 1 group M subtype B 3 0.7588
Gag-Pol polyprotein P03369 POL_HV1A2 Human immunodeficiency virus type 1 group M subtype B 3 0.7588
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 5 0.7528
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 5 0.7528
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7504
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7504
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7444
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7444
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7340
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7340
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7336
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7336
Putative S-adenosyl-L-methionine-dependent methyltransferase ML2640 Q9CCZ4 Y2640_MYCLE Mycobacterium leprae 3 0.7316
Putative S-adenosyl-L-methionine-dependent methyltransferase ML2640 Q9CCZ4 Y2640_MYCLE Mycobacterium leprae 3 0.7316
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 4 0.7306
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 4 0.7306
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.7303
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 3 0.7303
DNA polymerase III subunit epsilon P03007 DPO3E_ECOLI Escherichia coli 3 0.7298
DNA polymerase III subunit epsilon P03007 DPO3E_ECOLI Escherichia coli 3 0.7298
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7221
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7221
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7211
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7211
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7203
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7203
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7202
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7202
Type II methyltransferase M.TaqI P14385 MTTA_THEAQ Thermus aquaticus 3 0.7176
Type II methyltransferase M.TaqI P14385 MTTA_THEAQ Thermus aquaticus 3 0.7176
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 4 0.7136
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 4 0.7136
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 5 0.7131
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 5 0.7131
Thymidylate synthase P07607 TYSY_MOUSE Mus musculus 4 0.7121
Thymidylate synthase P07607 TYSY_MOUSE Mus musculus 4 0.7121
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7117
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7117
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7053
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7053
N-acetyltransferase domain-containing protein Q9HV14 Q9HV14_PSEAE Pseudomonas aeruginosa 3 0.7046
N-acetyltransferase domain-containing protein Q9HV14 Q9HV14_PSEAE Pseudomonas aeruginosa 3 0.7046
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 4 0.7024
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 4 0.7024

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