Stagonosporyne E - Compound Card

Stagonosporyne E

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Stagonosporyne E

Structure
Zoomed Structure
  • Family: Fungi - Pleosporomycetidae
  • Kingdom: Fungi
  • Class: Cyclohexanoid
    • Subclass: Oxygenated Cyclohexanoid
Canonical Smiles O=C1O[C@H]2[C@@H](O1)[C@@](O)(C#CC(=C)C)[C@H](C=C2)O
InChI InChI=1S/C12H12O5/c1-7(2)5-6-12(15)9(13)4-3-8-10(12)17-11(14)16-8/h3-4,8-10,13,15H,1H2,2H3/t8-,9+,10-,12-/m1/s1
InChIKey WQZDZOAJQYMPDE-DTHBNOIPSA-N
Formula C12H12O5
HBA 5
HBD 2
MW 236.22
Rotatable Bonds 0
TPSA 75.99
LogP 0.13
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 17
Formal Charge 0
Fraction CSP3 0.42
Exact Mass 236.07
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Parastagonospora nodorum Pleosporomycetidae Fungi 13684

Showing of synonyms

  • El-Demerdash A, Genta-Jouve G, et al. (2019). Highly oxygenated isoprenylated cyclohexanoids from the fungus Parastagonospora nodorum SN15. Phytochemistry, 2019, 166, 112056. [View] [PubMed]
Pubchem: 146682446
Nmrshiftdb2: 70063570

No compound-protein relationship available.

Structure

SMILES: O=C(O1)OC(C12)CCC=C2

Level: 0

Mol. Weight: 236.22 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.67
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.94
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.48

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.66
Plasma Protein Binding
33.28
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
6.04
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.16
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.0
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
5.04
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
1.39
Rat (Acute)
2.78
Rat (Chronic Oral)
1.97
Fathead Minnow
3.94
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
302.88
Hydration Free Energy
-11.62
Log(D) at pH=7.4
0.68
Log(P)
0.73
Log S
-1.85
Log(Vapor Pressure)
-7.25
Melting Point
134.87
pKa Acid
4.42
pKa Basic
1.31
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8800
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8024
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7845
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7746
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7586
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7430
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7334
Regulatory protein SdiA P07026 SDIA_ECOLI Escherichia coli 3 0.7089
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7056
Vitamin D-binding protein P02774 VTDB_HUMAN Homo sapiens 2 0.7046

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