7-O-methylaloesin - Compound Card

7-O-methylaloesin

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7-O-methylaloesin

Structure
Zoomed Structure
  • Family: Plantae - Asphodelaceae
  • Kingdom: Plantae
  • Class: Chromone
Canonical Smiles OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(OC)cc(c2c1oc(CC(=O)C)cc2=O)C
InChI InChI=1S/C20H24O9/c1-8-4-12(27-3)15(20-18(26)17(25)16(24)13(7-21)29-20)19-14(8)11(23)6-10(28-19)5-9(2)22/h4,6,13,16-18,20-21,24-26H,5,7H2,1-3H3/t13-,16-,17+,18-,20+/m1/s1
InChIKey CNMGVPHFWMWCGL-XGWLOPGHSA-N
Formula C20H24O9
HBA 9
HBD 4
MW 408.4
Rotatable Bonds 5
TPSA 146.66
LogP -0.24
Number Rings 3
Number Aromatic Rings 2
Heavy Atom Count 29
Formal Charge 0
Fraction CSP3 0.5
Exact Mass 408.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Aloe rupestris Asphodelaceae Plantae 1188293

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: 5319505
Nmrshiftdb2: 60055335

No compound-protein relationship available.

Structure

SMILES: O=c1ccoc(c12)c(ccc2)C3CCCCO3

Level: 1

Mol. Weight: 408.4 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 408.4 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 408.4 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.72
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.980
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-0.66

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.980
Plasma Protein Binding
83.65
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
4.240
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.580
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.000
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.300
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-12.150
Rat (Acute)
3.650
Rat (Chronic Oral)
3.670
Fathead Minnow
4.120
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
526.570
Hydration Free Energy
-11.440
Log(D) at pH=7.4
0.450
Log(P)
-0.49
Log S
-2.6
Log(Vapor Pressure)
-11.78
Melting Point
186.63
pKa Acid
6.81
pKa Basic
6.09
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9162
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9162
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8853
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8853
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.8388
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.8388
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8313
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8313
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 4 0.8283
Putative b-glycan phosphorylase Q21MB1 Q21MB1_SACD2 Saccharophagus degradans 4 0.8283
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8170
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8170
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7911
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7911
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7897
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7897
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7730
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7730
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7508
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7508
Mitogen-activated protein kinase kinase kinase 5 Q99683 M3K5_HUMAN Homo sapiens 3 0.7384
Mitogen-activated protein kinase kinase kinase 5 Q99683 M3K5_HUMAN Homo sapiens 3 0.7384
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7357
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7357
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 4 0.7340
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 4 0.7340
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7324
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7324
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7317
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7317
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7313
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7313
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7289
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7289
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 3 0.7254
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 3 0.7254
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7220
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7220
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7214
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7214
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7176
Gag-Pol polyprotein P05896 POL_SIVM1 Simian immunodeficiency virus 3 0.7176
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7087
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7087
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--LD-lysine ligase Q9WY79 MURE_THEMA Thermotoga maritima 3 0.7023
UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--LD-lysine ligase Q9WY79 MURE_THEMA Thermotoga maritima 3 0.7023

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