Stagonosporyne G - Compound Card

Stagonosporyne G

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Stagonosporyne G

Structure
Zoomed Structure
  • Family: Fungi - Pleosporomycetidae
  • Kingdom: Fungi
  • Class: Cyclohexanoid
    • Subclass: Oxygenated Cyclohexanoid
Canonical Smiles CC(=C)C#C[C@@H]1[C@@H](O)C=C[C@@H]([C@H]1O)O
InChI InChI=1S/C11H14O3/c1-7(2)3-4-8-9(12)5-6-10(13)11(8)14/h5-6,8-14H,1H2,2H3/t8-,9+,10+,11+/m1/s1
InChIKey ZPYFIPQZEARZFJ-RCWTZXSCSA-N
Formula C11H14O3
HBA 3
HBD 3
MW 194.23
Rotatable Bonds 0
TPSA 60.69
LogP -0.17
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 14
Formal Charge 0
Fraction CSP3 0.45
Exact Mass 194.09
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: 146682448
Nmrshiftdb2: 70063572

No compound-protein relationship available.

Structure

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 194.23 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.71
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.22
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.43

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.62
Plasma Protein Binding
31.92
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
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
4.04
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.12
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.56
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.98
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
-0.64
Rat (Acute)
1.93
Rat (Chronic Oral)
2.29
Fathead Minnow
3.87
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
328.2
Hydration Free Energy
-15.58
Log(D) at pH=7.4
0.26
Log(P)
0.09
Log S
-1.37
Log(Vapor Pressure)
-7.2
Melting Point
127.68
pKa Acid
7.34
pKa Basic
2.31
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 0.9005
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8917
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 4 0.8914
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8912
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8618
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.8295
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.7754
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.7721
beta-glucosidase Q92AS9 Q92AS9_LISIN Listeria innocua serovar 6a 3 0.7705
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7658
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7612
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.7596
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7595
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7507
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7456
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7355
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.7317
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7284
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7225
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7175
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7170
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7153
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7138
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7126
Raucaffricine-O-beta-D-glucosidase Q9SPP9 RG1_RAUSE Rauvolfia serpentina 3 0.7117
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7069
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7045
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 3 0.7012
Vitamin D3 receptor A Q9PTN2 VDRA_DANRE Danio rerio 3 0.7011

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