Aloesaponol IV - Compound Card

Aloesaponol IV

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Aloesaponol IV

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Quinone
    • Subclass: Pre-Anthraquinone
Canonical Smiles COC1CC(O)c2c(C1=O)c(O)c1c(c2)cc(cc1O)C
InChI InChI=1S/C16H16O5/c1-7-3-8-5-9-10(17)6-12(21-2)15(19)14(9)16(20)13(8)11(18)4-7/h3-5,10,12,17-18,20H,6H2,1-2H3
InChIKey SWCFDBZAIAAHRG-UHFFFAOYSA-N
Formula C16H16O5
HBA 5
HBD 3
MW 288.3
Rotatable Bonds 1
TPSA 86.99
LogP 2.19
Number Rings 3
Number Aromatic Rings 2
Heavy Atom Count 21
Formal Charge 0
Fraction CSP3 0.31
Exact Mass 288.1
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Aloe saponaria Asphodelaceae Plantae 1155789

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]
Pubchem: 162927299

No compound-protein relationship available.

Structure

SMILES: O=C1CCCc(c12)cc3c(c2)cccc3

Level: 0

Mol. Weight: 288.3 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.63
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.800
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.49

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.900
Plasma Protein Binding
37.3
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
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
9.020
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.810
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.580
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.040
Micronucleos
Toxic
NR-AhR
Toxic
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
3.220
Rat (Acute)
2.430
Rat (Chronic Oral)
2.930
Fathead Minnow
4.040
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
398.960
Hydration Free Energy
-10.710
Log(D) at pH=7.4
2.310
Log(P)
2.07
Log S
-3.93
Log(Vapor Pressure)
-6.58
Melting Point
171.86
pKa Acid
7.02
pKa Basic
4.86
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.9274
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.9274
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 3 0.9045
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 3 0.9045
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.8978
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.8978
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 3 0.8948
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 3 0.8948
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8718
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.8718
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8718
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.8718
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.8707
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.8707
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.8560
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.8560
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8528
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8528
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.8489
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 3 0.8489
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8423
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8423
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8393
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8393
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8391
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8391
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8237
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8237
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 3 0.8235
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase F6MZ55 F6MZ55_9FIRM Sporomusa ovata 3 0.8235
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8207
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 3 0.8207
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8191
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8191
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 3 0.8177
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 3 0.8177
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 3 0.8141
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 3 0.8141
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8026
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8026
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.8007
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.8007
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 3 0.7959
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 3 0.7959
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 4 0.7957
Gag-Pol polyprotein P04585 POL_HV1H2 Human immunodeficiency virus type 1 group M subtype B 4 0.7957
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7883
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7883
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.7805
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.7805
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 3 0.7784
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 3 0.7784
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7766
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.7766
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7742
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7742
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7711
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7711
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 3 0.7701
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 3 0.7701
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7693
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7693
Fructose-1,6-bisphosphatase 1 P00636 F16P1_PIG Sus scrofa 3 0.7532
Fructose-1,6-bisphosphatase 1 P00636 F16P1_PIG Sus scrofa 3 0.7532
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7525
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7525
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7497
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7497
Glutathione S-transferase Q8ILQ7 GST_PLAFA Plasmodium falciparum 3 0.7433
Glutathione S-transferase Q8ILQ7 GST_PLAFA Plasmodium falciparum 3 0.7433
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.7379
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.7379
SRSF protein kinase 1 Q96SB4 SRPK1_HUMAN Homo sapiens 3 0.7332
SRSF protein kinase 1 Q96SB4 SRPK1_HUMAN Homo sapiens 3 0.7332
Pteridine reductase, putative Q581W1 Q581W1_TRYB2 Trypanosoma brucei brucei 3 0.7303
Pteridine reductase, putative Q581W1 Q581W1_TRYB2 Trypanosoma brucei brucei 3 0.7303
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7297
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7297
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7280
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7280
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7276
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7276
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7267
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7267
Vascular endothelial growth factor receptor 2 P35968 VGFR2_HUMAN Homo sapiens 3 0.7246
Vascular endothelial growth factor receptor 2 P35968 VGFR2_HUMAN Homo sapiens 3 0.7246
Bifunctional dihydrofolate reductase-thymidylate synthase P13922 DRTS_PLAFK Plasmodium falciparum 3 0.7239
Bifunctional dihydrofolate reductase-thymidylate synthase P13922 DRTS_PLAFK Plasmodium falciparum 3 0.7239
Aspartokinase 1, chloroplastic Q9LYU8 AK1_ARATH Arabidopsis thaliana 3 0.7208
Aspartokinase 1, chloroplastic Q9LYU8 AK1_ARATH Arabidopsis thaliana 3 0.7208
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 2 0.7187
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 2 0.7187
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 2 0.7176
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 2 0.7176
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7171
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7171
Cyclin-dependent kinase 8 P49336 CDK8_HUMAN Homo sapiens 3 0.7146
Cyclin-dependent kinase 8 P49336 CDK8_HUMAN Homo sapiens 3 0.7146
IAG-nucleoside hydrolase Q9GPQ4 Q9GPQ4_TRYVI Trypanosoma vivax 3 0.7123
IAG-nucleoside hydrolase Q9GPQ4 Q9GPQ4_TRYVI Trypanosoma vivax 3 0.7123
Casein kinase I isoform delta P48730 KC1D_HUMAN Homo sapiens 4 0.7119
Casein kinase I isoform delta P48730 KC1D_HUMAN Homo sapiens 4 0.7119
Hygromycin-B 4-O-kinase P00557 KHYB_ECOLX Escherichia coli 3 0.7108
Hygromycin-B 4-O-kinase P00557 KHYB_ECOLX Escherichia coli 3 0.7108
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 2 0.7099
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 2 0.7099
DNA mismatch repair protein Msh2 P43246 MSH2_HUMAN Homo sapiens 3 0.7092
DNA mismatch repair protein Msh2 P43246 MSH2_HUMAN Homo sapiens 3 0.7092
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7088
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7088
Adenylate cyclase 2 A0A2U2H3Y1 A0A384LKY8_YERPE Yersinia pestis 3 0.7081
Adenylate cyclase 2 A0A2U2H3Y1 A0A384LKY8_YERPE Yersinia pestis 3 0.7081
Flavin reductase like domain-containing protein Q4UKE8 Q4UKE8_RICFE Rickettsia felis 3 0.7073
Flavin reductase like domain-containing protein Q4UKE8 Q4UKE8_RICFE Rickettsia felis 3 0.7073
Eukaryotic translation initiation factor 4E type 3 Q9DBB5 IF4E3_MOUSE Mus musculus 3 0.7062
Eukaryotic translation initiation factor 4E type 3 Q9DBB5 IF4E3_MOUSE Mus musculus 3 0.7062
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7058
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7058
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7051
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7051
Hygromycin-B 4-O-kinase P00557 KHYB_ECOLX Escherichia coli 3 0.7044
Hygromycin-B 4-O-kinase P00557 KHYB_ECOLX Escherichia coli 3 0.7044
Tyrosine-protein kinase ABL1 P00519 ABL1_HUMAN Homo sapiens 3 0.7044
Tyrosine-protein kinase ABL1 P00519 ABL1_HUMAN Homo sapiens 3 0.7044
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7043
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7043
Peripheral plasma membrane protein CASK O14936 CSKP_HUMAN Homo sapiens 3 0.7022
Peripheral plasma membrane protein CASK O14936 CSKP_HUMAN Homo sapiens 3 0.7022
Maltokinase A1TH50 MAK_MYCVP Mycolicibacterium vanbaalenii 3 0.7007
Maltokinase A1TH50 MAK_MYCVP Mycolicibacterium vanbaalenii 3 0.7007

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