Diadzein - Compound Card

Diadzein

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Diadzein

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Isoflavone
Canonical Smiles O=C(c1cc(C(=O)OOC(C)(C)C)c(cc1C(=O)OOC(C)(C)C)C(=O)OOC(C)(C)C)OOC(C)(C)C
InChI InChI=1S/C26H38O12/c1-23(2,3)35-31-19(27)15-13-17(21(29)33-37-25(7,8)9)18(22(30)34-38-26(10,11)12)14-16(15)20(28)32-36-24(4,5)6/h13-14H,1-12H3
InChIKey KOAKWBXPXOTXGD-UHFFFAOYSA-N
Formula C26H38O12
HBA 12
HBD 0
MW 542.58
Rotatable Bonds 8
TPSA 142.12
LogP 5.23
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 38
Formal Charge 0
Fraction CSP3 0.62
Exact Mass 542.24
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Astragalus peregrinus Leguminosae/Fabaceae Plantae 2014710

Showing of synonyms

  • Can Sakarya H, Ketrez A. (2023). A New Isoflavone from Astragalus peregrinus. Acta chimica Slovenica, 2023, 70(4), 628-633. [View] [PubMed]
Pubchem: 144012
CPRiL: 11958
Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 542.58 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.8
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.46
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.35

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.51
Plasma Protein Binding
21.92
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
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
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
2.79
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.09
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.82
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.35
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Toxic
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-156.75
Rat (Acute)
2.14
Rat (Chronic Oral)
3.63
Fathead Minnow
5.95
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
403.62
Hydration Free Energy
-2.63
Log(D) at pH=7.4
4.01
Log(P)
5.77
Log S
-5.28
Log(Vapor Pressure)
-7.12
Melting Point
155.07
pKa Acid
6.76
pKa Basic
-1.96
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7865
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7366
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7041
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7016

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