Epichlorosphaeropsidone - Compound Card

Epichlorosphaeropsidone

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Epichlorosphaeropsidone

Structure
Zoomed Structure
  • Family: Fungi - Cypress
  • Kingdom: Fungi
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles COC1=CC(=O)[C@@H]([C@@H]([C@@H]1O)O)Cl
InChI InChI=1S/C7H9ClO4/c1-12-4-2-3(9)5(8)7(11)6(4)10/h2,5-7,10-11H,1H3/t5-,6+,7-/m0/s1
InChIKey QSEIAQVQXUHJCV-XVMARJQXSA-N
Formula C7H9ClO4
HBA 4
HBD 2
MW 192.6
Rotatable Bonds 1
TPSA 66.76
LogP -0.57
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 12
Formal Charge 0
Fraction CSP3 0.57
Exact Mass 192.02
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Sphaeropsis sapinea Cypress Fungi 66738

Showing of synonyms

  • Evidentea A, Sparapano L, et al. (2002). Sphaeropsidins D and E, two other pimarane diterpenes produced in vitro by the plant pathogenic fungus Sphaeropsis sapinea f. sp. cupressi. Phytochemistry,2002,59,817-823. [View] [PubMed]
Pubchem: 131080225
Nmrshiftdb2: 70011325

No compound-protein relationship available.

Structure

SMILES: O=C1C=CCCC1

Level: 0

Mol. Weight: 192.6 g/mol

Antifungal

Absorption

Caco-2 (logPapp)
-5.07
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.160
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.59

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.040
Plasma Protein Binding
13.74
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
3.700
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.410
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.250
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.880
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
-0.620
Rat (Acute)
2.560
Rat (Chronic Oral)
2.180
Fathead Minnow
3.200
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
286.740
Hydration Free Energy
-15.890
Log(D) at pH=7.4
-1.130
Log(P)
-0.64
Log S
-0.49
Log(Vapor Pressure)
-5.81
Melting Point
143.84
pKa Acid
7.92
pKa Basic
3.19
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8391
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8391
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8186
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8186
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8047
Actin, alpha skeletal muscle P68135 ACTS_RABIT Oryctolagus cuniculus 3 0.8047
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7879
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7879

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