Aloeresin F - Compound Card

Aloeresin F

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Aloeresin F

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Chromone
Canonical Smiles OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)OC(=O)/C=C/c1ccccc1)c1c(O)cc(c2c1oc(CC(=O)C)cc2=O)C
InChI InChI=1S/C28H28O10/c1-14-10-18(31)23(26-22(14)19(32)12-17(36-26)11-15(2)30)27-28(25(35)24(34)20(13-29)37-27)38-21(33)9-8-16-6-4-3-5-7-16/h3-10,12,20,24-25,27-29,31,34-35H,11,13H2,1-2H3/b9-8+/t20-,24-,25+,27+,28-/m0/s1
InChIKey UPXZRJUSQJMEJJ-CEJQJTCNSA-N
Formula C28H28O10
HBA 10
HBD 4
MW 524.52
Rotatable Bonds 7
TPSA 163.73
LogP 1.72
Number Rings 4
Number Aromatic Rings 3
Heavy Atom Count 38
Formal Charge 0
Fraction CSP3 0.32
Exact Mass 524.17
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Aloe peglerae Asphodelaceae Plantae 1236639

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: c1ccccc1C=CC(=O)OC(CCCO2)C2c(ccc3)c(c34)occc4=O

Level: 2

Mol. Weight: 524.52 g/mol

Structure

SMILES: C1OCCCC1OC(=O)C=Cc2ccccc2

Level: 1

Mol. Weight: 524.52 g/mol

Structure

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

Level: 1

Mol. Weight: 524.52 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 524.52 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 524.52 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 524.52 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.37
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.720
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.05

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.050
Plasma Protein Binding
93.16
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
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
6.420
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.910
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.870
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.120
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-1203.420
Rat (Acute)
3.030
Rat (Chronic Oral)
3.760
Fathead Minnow
6.560
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Toxic
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
533.700
Hydration Free Energy
-2.910
Log(D) at pH=7.4
1.750
Log(P)
1.92
Log S
-4.23
Log(Vapor Pressure)
-10.44
Melting Point
188.68
pKa Acid
6.04
pKa Basic
4.18
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.9386
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.9386
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.9313
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.9313
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.9077
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.9077
Beta-secretase 2 Q9Y5Z0 BACE2_HUMAN Homo sapiens 3 0.8283
Beta-secretase 2 Q9Y5Z0 BACE2_HUMAN Homo sapiens 3 0.8283
Orf1a polyprotein Q692E5 Q692E5_CVHSA SARS coronavirus TJF 3 0.8121
Orf1a polyprotein Q692E5 Q692E5_CVHSA SARS coronavirus TJF 3 0.8121
Stimulator of interferon genes protein Q86WV6 STING_HUMAN Homo sapiens 3 0.8059
Stimulator of interferon genes protein Q86WV6 STING_HUMAN Homo sapiens 3 0.8059
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.8020
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.8020
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.8004
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.8004
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7819
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7819
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7770
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7770
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 3 0.7684
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 3 0.7684
Bifunctional protein GlmU P43889 GLMU_HAEIN Haemophilus influenzae 3 0.7666
Bifunctional protein GlmU P43889 GLMU_HAEIN Haemophilus influenzae 3 0.7666
L-lactate dehydrogenase A chain P04642 LDHA_RAT Rattus norvegicus 3 0.7636
L-lactate dehydrogenase A chain P04642 LDHA_RAT Rattus norvegicus 3 0.7636
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7622
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7622
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7601
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7601
Protease O38896 O38896_9HIV1 Human immunodeficiency virus 1 3 0.7590
Protease O38896 O38896_9HIV1 Human immunodeficiency virus 1 3 0.7590
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7578
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7578
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7577
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7577
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7526
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7526
Pol protein Q000H7 Q000H7_9HIV1 Human immunodeficiency virus 1 3 0.7483
Pol protein Q000H7 Q000H7_9HIV1 Human immunodeficiency virus 1 3 0.7483
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 3 0.7480
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 3 0.7480
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.7479
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.7479
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7417
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7417
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7413
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7413
Secoisolariciresinol dehydrogenase Q94KL8 SILD_PODPE Podophyllum peltatum 3 0.7412
Secoisolariciresinol dehydrogenase Q94KL8 SILD_PODPE Podophyllum peltatum 3 0.7412
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7404
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7404
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7329
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7329
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7313
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7313
Dihydrofolate reductase P00378 DYR_CHICK Gallus gallus 2 0.7283
Dihydrofolate reductase P00378 DYR_CHICK Gallus gallus 2 0.7283
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.7279
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.7279
Polymerase acidic protein P03433 PA_I34A1 Influenza A virus 2 0.7257
Polymerase acidic protein P03433 PA_I34A1 Influenza A virus 2 0.7257
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha P49354 FNTA_HUMAN Homo sapiens 3 0.7248
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha P49354 FNTA_HUMAN Homo sapiens 3 0.7248
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.7192
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.7192
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 2 0.7190
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 2 0.7190
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 4 0.7152
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 4 0.7152
Cytochrome P450 2C19 P33261 CP2CJ_HUMAN Homo sapiens 3 0.7062
Cytochrome P450 2C19 P33261 CP2CJ_HUMAN Homo sapiens 3 0.7062
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7047
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7047
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.7016
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 3 0.7016
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7005
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7005

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