7-hydroxyaloin-4',6'-O-diacetate - Compound Card

7-hydroxyaloin-4',6'-O-diacetate

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7-hydroxyaloin-4',6'-O-diacetate

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)OC(=O)C)c1c(C2=O)c(O)c(cc1)O
InChI InChI=1S/C25H26O12/c1-9(27)35-8-16-24(36-10(2)28)22(33)23(34)25(37-16)17-12-3-4-14(29)20(31)19(12)21(32)18-13(17)5-11(7-26)6-15(18)30/h3-6,16-17,22-26,29-31,33-34H,7-8H2,1-2H3
InChIKey OJIYHKXNSIMLMP-UHFFFAOYSA-N
Formula C25H26O12
HBA 12
HBD 6
MW 518.47
Rotatable Bonds 5
TPSA 200.28
LogP -0.04
Number Rings 4
Number Aromatic Rings 2
Heavy Atom Count 37
Formal Charge 0
Fraction CSP3 0.4
Exact Mass 518.14
Number of Lipinski Rule Violations 3
# 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: 518.47 g/mol

Structure

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

Level: 0

Mol. Weight: 518.47 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 518.47 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.76
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.02
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.21

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.82
Plasma Protein Binding
-2.53
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
13.51
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.31
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.01
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.93
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
-611.75
Rat (Acute)
2.58
Rat (Chronic Oral)
3.94
Fathead Minnow
4.9
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
577.92
Hydration Free Energy
-3.08
Log(D) at pH=7.4
0.49
Log(P)
0.88
Log S
-3.63
Log(Vapor Pressure)
-9.58
Melting Point
182.12
pKa Acid
4.94
pKa Basic
5.24
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7902
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7902
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 4 0.7887
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 4 0.7887
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 3 0.7772
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 3 0.7772
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7741
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7741
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7647
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.7647
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7449
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7449
Glucose-1-phosphate thymidylyltransferase Q9HU22 Q9HU22_PSEAE Pseudomonas aeruginosa 4 0.7198
Glucose-1-phosphate thymidylyltransferase Q9HU22 Q9HU22_PSEAE Pseudomonas aeruginosa 4 0.7198
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7100
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7100

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