Conyzanol A - Compound Card

Conyzanol A

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Conyzanol A

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Labdane Diterpenoid
Canonical Smiles CO[C@H]1OC(C(C1(O)CCC1C(=C)CCC2C1(C)CCCC2(C)C(=O)O)O)OC
InChI InChI=1S/C22H36O7/c1-13-7-8-15-20(2,10-6-11-21(15,3)18(24)25)14(13)9-12-22(26)16(23)17(27-4)29-19(22)28-5/h14-17,19,23,26H,1,6-12H2,2-5H3,(H,24,25)/t14?,15?,16?,17?,19-,20?,21?,22?/m0/s1
InChIKey ZVVJVAKXIGRPRA-FMHHGOEGSA-N
Formula C22H36O7
HBA 6
HBD 3
MW 412.52
Rotatable Bonds 6
TPSA 105.45
LogP 2.7
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 29
Formal Charge 0
Fraction CSP3 0.86
Exact Mass 412.25
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Conyza stricta Asteraceae Plantae 3122715

Showing of synonyms

  • Ahmed M, Ahmed AA. (1990). Terpenoids from Conyza stricta. Phytochemistry,1990,29(8),2715-2716. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCCC(C12)CCC(=C)C2CCC3CCOC3

Level: 1

Mol. Weight: 412.52 g/mol

Structure

SMILES: C=C(C1)CCC(C12)CCCC2

Level: 0

Mol. Weight: 412.52 g/mol

Structure

SMILES: C1CCOC1

Level: 0

Mol. Weight: 412.52 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.04
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.890
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.44

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.950
Plasma Protein Binding
30.7
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
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
4.200
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.600
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-1.190
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.550
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
-11.010
Rat (Acute)
3.080
Rat (Chronic Oral)
2.590
Fathead Minnow
4.010
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
396.580
Hydration Free Energy
-6.170
Log(D) at pH=7.4
1.010
Log(P)
2.92
Log S
-3.36
Log(Vapor Pressure)
-8.84
Melting Point
155.14
pKa Acid
3.91
pKa Basic
6.07
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 0.8442
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.8442
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7170
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7170
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.7155
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.7155

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