Aloesaponol I-6-O-glucoside - Compound Card

Aloesaponol I-6-O-glucoside

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Aloesaponol I-6-O-glucoside

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Quinone
    • Subclass: Pre-Anthraquinone
Canonical Smiles OC[C@H]1OC(Oc2cc3cc4CC(O)CC(=O)c4c(c3c(c2C(=O)OC)C)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C23H26O11/c1-8-15-10(3-9-4-11(25)6-12(26)17(9)19(15)28)5-13(16(8)22(31)32-2)33-23-21(30)20(29)18(27)14(7-24)34-23/h3,5,11,14,18,20-21,23-25,27-30H,4,6-7H2,1-2H3/t11?,14-,18-,20+,21-,23?/m1/s1
InChIKey HMUALSPYTCBDSS-IOPCRRJQSA-N
Formula C23H26O11
HBA 11
HBD 6
MW 478.45
Rotatable Bonds 4
TPSA 183.21
LogP -0.69
Number Rings 4
Number Aromatic Rings 2
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.48
Exact Mass 478.15
Number of Lipinski Rule Violations 2
# 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]

No compound-protein relationship available.

Structure

SMILES: O=C1CCCc(c12)cc3c(c2)ccc(c3)OC4CCCCO4

Level: 1

Mol. Weight: 478.45 g/mol

Structure

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

Level: 0

Mol. Weight: 478.45 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 478.45 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.43
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.13
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-0.49

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.83
Plasma Protein Binding
62.81
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
7.37
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.44
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.85
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.84
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
-162.86
Rat (Acute)
2.77
Rat (Chronic Oral)
4.12
Fathead Minnow
4.34
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
553.7
Hydration Free Energy
-3.35
Log(D) at pH=7.4
1.07
Log(P)
0.04
Log S
-3.33
Log(Vapor Pressure)
-10.92
Melting Point
179.92
pKa Acid
4.79
pKa Basic
5.4
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8865
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8865
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8504
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8504
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8491
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8491
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8452
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8452
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.8397
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.8397
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8354
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8354
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 3 0.8352
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 3 0.8352
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8334
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8334
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 4 0.8147
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 4 0.8147
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8144
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8144
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7990
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7990
Aldo-keto reductase family 1 member B10 O60218 AK1BA_HUMAN Homo sapiens 4 0.7950
Aldo-keto reductase family 1 member B10 O60218 AK1BA_HUMAN Homo sapiens 4 0.7950
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7850
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7850
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7836
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7836
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7783
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7783
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7744
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7744
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7656
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7656
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 3 0.7607
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 3 0.7607
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7461
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7461
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.7384
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.7384
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7363
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7363
5-methylthioadenosine/S-adenosylhomocysteine deaminase Q7NZ90 Q7NZ90_CHRVO Chromobacterium violaceum 3 0.7286
5-methylthioadenosine/S-adenosylhomocysteine deaminase Q7NZ90 Q7NZ90_CHRVO Chromobacterium violaceum 3 0.7286
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7220
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7220
14-3-3 protein gamma P61981 1433G_HUMAN Homo sapiens 3 0.7144
14-3-3 protein gamma P61981 1433G_HUMAN Homo sapiens 3 0.7144
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7141
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7141
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.7139
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.7139
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7037
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7037
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7011
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7011

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