Stagonosporyne C - Compound Card

Stagonosporyne C

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Stagonosporyne C

Structure
Zoomed Structure
  • Family: Fungi - Pleosporomycetidae
  • Kingdom: Fungi
  • Class: Cyclohexanoid
    • Subclass: Oxygenated Cyclohexanoid
Canonical Smiles CC(=O)O[C@@H]1CC[C@H]([C@]([C@H]1O)(O)C#CC(=C)C)O
InChI InChI=1S/C13H18O5/c1-8(2)6-7-13(17)11(15)5-4-10(12(13)16)18-9(3)14/h10-12,15-17H,1,4-5H2,2-3H3/t10-,11-,12+,13-/m1/s1
InChIKey VXPJRJCOSJPURW-FVCCEPFGSA-N
Formula C13H18O5
HBA 5
HBD 3
MW 254.28
Rotatable Bonds 1
TPSA 86.99
LogP -0.26
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 0.62
Exact Mass 254.12
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: 146682444
Nmrshiftdb2: 70063567

No compound-protein relationship available.

Structure

SMILES: C1CCCCC1

Level: 0

Mol. Weight: 254.28 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.96
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.92
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.33

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.52
Plasma Protein Binding
46.13
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
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
4.0
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.95
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.19
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.39
Micronucleos
Safe
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
-0.61
Rat (Acute)
1.94
Rat (Chronic Oral)
2.29
Fathead Minnow
3.96
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
337.21
Hydration Free Energy
-16.2
Log(D) at pH=7.4
0.11
Log(P)
0.68
Log S
-1.53
Log(Vapor Pressure)
-8.17
Melting Point
133.29
pKa Acid
7.49
pKa Basic
3.85
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.8217
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8068
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8026
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7757
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7675
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7656
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.7468
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7294
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.7057

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