Aloesaponol II-6-O-glucoside - Compound Card

Aloesaponol II-6-O-glucoside

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Aloesaponol II-6-O-glucoside

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Quinone
    • Subclass: Pre-Anthraquinone
Canonical Smiles OC[C@H]1OC(Oc2cc(C)c3c(c2)cc2c(c3O)C(=O)CC(C2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C21H24O9/c1-8-2-12(29-21-20(28)19(27)17(25)14(7-22)30-21)5-10-3-9-4-11(23)6-13(24)16(9)18(26)15(8)10/h2-3,5,11,14,17,19-23,25-28H,4,6-7H2,1H3/t11?,14-,17-,19+,20-,21?/m1/s1
InChIKey TVOVXAICMRHQPU-QALKEGLVSA-N
Formula C21H24O9
HBA 9
HBD 6
MW 420.41
Rotatable Bonds 3
TPSA 156.91
LogP -0.48
Number Rings 4
Number Aromatic Rings 2
Heavy Atom Count 30
Formal Charge 0
Fraction CSP3 0.48
Exact Mass 420.14
Number of Lipinski Rule Violations 1
# 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: 420.41 g/mol

Structure

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

Level: 0

Mol. Weight: 420.41 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 420.41 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.39
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.19
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-0.25

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.91
Plasma Protein Binding
68.29
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
10.01
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.14
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.66
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.44
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
-25.95
Rat (Acute)
3.1
Rat (Chronic Oral)
3.97
Fathead Minnow
4.14
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
525.22
Hydration Free Energy
-9.26
Log(D) at pH=7.4
0.85
Log(P)
0.25
Log S
-2.65
Log(Vapor Pressure)
-11.78
Melting Point
195.38
pKa Acid
4.7
pKa Basic
6.39
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8880
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8880
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8679
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8679
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8667
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8667
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8313
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8313
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8284
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8284
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8250
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8250
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 3 0.8181
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 3 0.8181
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8156
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8156
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 3 0.8006
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 3 0.8006
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7982
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7982
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.7880
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.7880
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7849
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7849
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7842
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7842
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7829
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7829
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7775
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7775
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.7766
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.7766
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 4 0.7746
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 4 0.7746
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.7721
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.7721
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 4 0.7665
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 4 0.7665
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7635
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7635
Aldo-keto reductase family 1 member B10 O60218 AK1BA_HUMAN Homo sapiens 4 0.7127
Aldo-keto reductase family 1 member B10 O60218 AK1BA_HUMAN Homo sapiens 4 0.7127
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7082
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7082
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7080
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7080
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.7058
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.7058
Vascular endothelial growth factor receptor 2 P35968 VGFR2_HUMAN Homo sapiens 3 0.7027
Vascular endothelial growth factor receptor 2 P35968 VGFR2_HUMAN Homo sapiens 3 0.7027

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