Densifloside A - Compound Card

Densifloside A

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Densifloside A

Structure
Zoomed Structure
  • Family: Plantae - Onagraceae
  • Kingdom: Plantae
  • Class: Phenolic
    • Subclass: Phenol Glycoside
Canonical Smiles OC[C@H]1O[C@@H](Oc2cc(OC)c(cc2/C=C/C(=O)O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI InChI=1S/C17H22O10/c1-24-10-5-8(3-4-13(19)20)9(6-11(10)25-2)26-17-16(23)15(22)14(21)12(7-18)27-17/h3-6,12,14-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t12-,14-,15+,16-,17-/m1/s1
InChIKey SBIUNFOWTQDSHW-CTYIEIGBSA-N
Formula C17H22O10
HBA 9
HBD 5
MW 386.35
Rotatable Bonds 7
TPSA 155.14
LogP -1.02
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 27
Formal Charge 0
Fraction CSP3 0.47
Exact Mass 386.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Campylospermum densiflorum Onagraceae Plantae 1321789

Showing of synonyms

  • Bikobo DSN, Nkot JL, et al. (2011). Acylsteryl glycosides and other constituents from Campylospermum densiflorum (Ochnaceae).. RASAYAN J. Chem. 2011, 4(4),753-763. [View]
Pubchem: 101658813

No compound-protein relationship available.

Structure

SMILES: c1ccccc1OC2CCCCO2

Level: 1

Mol. Weight: 386.35 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 386.35 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 386.35 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.1
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.120
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.98

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.860
Plasma Protein Binding
67.36
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
6.840
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.840
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.750
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.930
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
-4.740
Rat (Acute)
1.890
Rat (Chronic Oral)
3.500
Fathead Minnow
4.170
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
460.480
Hydration Free Energy
-14.770
Log(D) at pH=7.4
-1.670
Log(P)
-0.85
Log S
-2.43
Log(Vapor Pressure)
-11.65
Melting Point
155.76
pKa Acid
3.94
pKa Basic
4.03
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 3 0.9389
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.9160
L-methionine gamma-lyase Q84AR1 Q84AR1_CITFR Citrobacter freundii 4 0.8567
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.8475
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.8378
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8270
Peptide deformylase 1B, chloroplastic/mitochondrial Q9FUZ2 DEF1B_ARATH Arabidopsis thaliana 3 0.8219
Xylose isomerase P24300 XYLA_STRRU Streptomyces rubiginosus 3 0.8040
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7679
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7605
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.7578
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7503
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 4 0.7499
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.7473
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 3 0.7472
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7339
Ribonuclease TTHA0252 Q5SLP1 RNSE_THET8 Thermus thermophilus 3 0.7313
3'-5' exoribonuclease Rv2179c P9WJ73 EXRBN_MYCTU Mycobacterium tuberculosis 2 0.7302
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7291
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7291
Orotidine 5'-phosphate decarboxylase Q5L0U0 PYRF_GEOKA Geobacillus kaustophilus 3 0.7250
ATP-dependent helicase/nuclease subunit A P23478 ADDA_BACSU Bacillus subtilis 2 0.7226
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7225
Ephrin type-A receptor 2 P29317 EPHA2_HUMAN Homo sapiens 3 0.7196
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 2 0.7153
Pantothenate synthetase P9WIL5 PANC_MYCTU Mycobacterium tuberculosis 3 0.7140
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7130
Type II methyltransferase M.TaqI P14385 MTTA_THEAQ Thermus aquaticus 3 0.7125
CalS13 Q8KND8 Q8KND8_MICEC Micromonospora echinospora 3 0.7117
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 2 0.7086
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7064
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7008

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