Confertin - Compound Card

Confertin

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Confertin

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpene Lactone
Canonical Smiles C=C1C(=O)O[C@H]2[C@@H]1C[C@]1(C)C(=O)CC[C@H]1[C@H](C2)C
InChI InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10+,11-,12+,15-/m0/s1
InChIKey DCKYPAZZUYXYTC-HBKJAXODSA-N
Formula C15H20O3
HBA 3
HBD 0
MW 248.32
Rotatable Bonds 0
TPSA 43.37
LogP 2.5
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 0.73
Exact Mass 248.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Jasonia candicans Asteraceae Plantae 557631

Showing of synonyms

  • Ahmed AA, Mahmoud AA, et al. (1993). New sesquiterpene alpha-methylene lactones from the Egyptian plant Jasonia candicans. Journal of Natural Products,1993,56(8),1276-1280. [View] [PubMed]
Pubchem: 167852
Kegg Ligand: C09378
Chebi: 3856
Nmrshiftdb2: 60072259
Metabolights: MTBLC3856

No compound-protein relationship available.

Structure

SMILES: C=C1C(=O)OC(C12)CCC3C(C2)C(=O)CC3

Level: 0

Mol. Weight: 248.32 g/mol

Antibacterial

Absorption

Caco-2 (logPapp)
-4.69
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.6
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.08

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.65
Plasma Protein Binding
50.15
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
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
14.05
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.02
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.03
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.9
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Toxic
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
0.8
Rat (Acute)
2.22
Rat (Chronic Oral)
1.6
Fathead Minnow
3.92
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Toxic

General Properties

Boiling Point
326.76
Hydration Free Energy
-4.88
Log(D) at pH=7.4
1.89
Log(P)
1.53
Log S
-2.77
Log(Vapor Pressure)
-4.34
Melting Point
131.31
pKa Acid
9.66
pKa Basic
5.61
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7736
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7736
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7278
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7278
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7218
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7218
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7164
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7164
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7062
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7062
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7018
N-alpha-acetyltransferase 50 Q9GZZ1 NAA50_HUMAN Homo sapiens 3 0.7018

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