Stagonosporyne F - Compound Card

Stagonosporyne F

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Stagonosporyne F

Structure
Zoomed Structure
  • Family: Fungi - Pleosporomycetidae
  • Kingdom: Fungi
  • Class: Cyclohexanoid
    • Subclass: Oxygenated Cyclohexanoid
Canonical Smiles CC(=C)C#C[C@]1(O)C[C@@H](O)C=C[C@@H]1O
InChI InChI=1S/C11H14O3/c1-8(2)5-6-11(14)7-9(12)3-4-10(11)13/h3-4,9-10,12-14H,1,7H2,2H3/t9-,10-,11-/m0/s1
InChIKey BBVHOEGUFDBSEV-DCAQKATOSA-N
Formula C11H14O3
HBA 3
HBD 3
MW 194.23
Rotatable Bonds 0
TPSA 60.69
LogP -0.02
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: 146682447
Nmrshiftdb2: 70063573

No compound-protein relationship available.

Structure

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 194.23 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.85
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.51
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.19

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.5
Plasma Protein Binding
32.71
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
4.0
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.21
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.25
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.3
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
-0.88
Rat (Acute)
2.15
Rat (Chronic Oral)
2.19
Fathead Minnow
3.88
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
309.11
Hydration Free Energy
-15.22
Log(D) at pH=7.4
0.27
Log(P)
0.23
Log S
-1.13
Log(Vapor Pressure)
-6.96
Melting Point
121.84
pKa Acid
7.13
pKa Basic
2.8
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.9011
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.8996
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8941
Trichothecene 15-O-acetyltransferase TRI3 Q9C1B7 TRI3_FUSSP Fusarium sporotrichioides 3 0.8731
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.8604
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8499
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8423
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.8382
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8284
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8242
Glucosidase II subunit alpha Q9STC1 Q9STC1_GRALE Gracilariopsis lemaneiformis 3 0.8147
Dual specificity mitogen-activated protein kinase kinase 1 Q02750 MP2K1_HUMAN Homo sapiens 3 0.8136
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8005
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7737
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7717
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7675
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.7663
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7607
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7518
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 3 0.7485
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.7456
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7439
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7438
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.7435
2-aminohexano-6-lactam racemase Q7M181 ACLR_ACHOB Achromobacter obae 3 0.7355
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7343
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7313
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7220
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7194
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7139
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7088
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7086
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7085
Regulatory protein SdiA P07026 SDIA_ECOLI Escherichia coli 3 0.7074
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7061
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7057
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7000

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