7-hydroxyaloin-6'-O-monoacetate - Compound Card

7-hydroxyaloin-6'-O-monoacetate

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7-hydroxyaloin-6'-O-monoacetate

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Quinone
    • Subclass: Anthrone
Canonical Smiles OCc1cc(O)c2c(c1)C(C1OC(COC(=O)C)C(C(C1O)O)O)c1c(C2=O)c(O)c(cc1)O
InChI InChI=1S/C23H24O11/c1-8(25)33-7-14-19(29)21(31)22(32)23(34-14)15-10-2-3-12(26)18(28)17(10)20(30)16-11(15)4-9(6-24)5-13(16)27/h2-5,14-15,19,21-24,26-29,31-32H,6-7H2,1H3
InChIKey OPMNYBXQHYHDQU-UHFFFAOYSA-N
Formula C23H24O11
HBA 11
HBD 7
MW 476.43
Rotatable Bonds 4
TPSA 194.21
LogP -0.61
Number Rings 4
Number Aromatic Rings 2
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.39
Exact Mass 476.13
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Aloe succotrina Asphodelaceae Plantae 1128810

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: O1CCCCC1C(c(c23)cccc3)c4c(C2=O)cccc4

Level: 1

Mol. Weight: 476.43 g/mol

Structure

SMILES: c1cccc(c12)Cc3c(C2=O)cccc3

Level: 0

Mol. Weight: 476.43 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 476.43 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.64
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.43
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.51

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.8
Plasma Protein Binding
0.97
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
13.01
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.74
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.05
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.47
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
-160.95
Rat (Acute)
2.5
Rat (Chronic Oral)
4.01
Fathead Minnow
3.94
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
609.59
Hydration Free Energy
-3.84
Log(D) at pH=7.4
-0.29
Log(P)
0.39
Log S
-3.48
Log(Vapor Pressure)
-10.9
Melting Point
178.65
pKa Acid
3.55
pKa Basic
7.53
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 4 0.8121
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 4 0.8121
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 3 0.7781
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 3 0.7781
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.7654
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.7654
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7623
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7623
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7609
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7609
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 4 0.7608
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 4 0.7608
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 3 0.7602
Beta-galactosidase P00722 BGAL_ECOLI Escherichia coli 3 0.7602
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 2 0.7546
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 2 0.7546
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 3 0.7524
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 3 0.7524
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7347
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7347
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7345
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7345
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7327
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7327
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7306
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7306
Glucose-1-phosphate thymidylyltransferase Q9HU22 Q9HU22_PSEAE Pseudomonas aeruginosa 4 0.7287
Glucose-1-phosphate thymidylyltransferase Q9HU22 Q9HU22_PSEAE Pseudomonas aeruginosa 4 0.7287
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7193
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7193
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7182
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7182
Lethal factor P15917 LEF_BACAN Bacillus anthracis 3 0.7062
Lethal factor P15917 LEF_BACAN Bacillus anthracis 3 0.7062
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 3 0.7028
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 3 0.7028

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