Yomogin - Compound Card

Yomogin

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Yomogin

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpene Lactone
Canonical Smiles C=C1C(=O)O[C@H]2[C@@H]1CC1=C(C)C(=O)C=C[C@@]1(C2)C
InChI InChI=1S/C15H16O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10,13H,1,6-7H2,2-3H3/t10-,13-,15-/m1/s1
InChIKey ONPJVBQNWRHOKG-WDBKCZKBSA-N
Formula C15H16O3
HBA 3
HBD 0
MW 244.29
Rotatable Bonds 0
TPSA 43.37
LogP 2.34
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 0.47
Exact Mass 244.11
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Artemisia reptans Asteraceae Plantae 72350

Showing of synonyms

  • Marco JA, Sanz-Cervera JF, et al. (1994). Sesquiterpene lactones and acetylenes from Artemisia reptans.. Phytochemistry,1994,37(4),1055-1099. [View]
Pubchem: 174865
Nmrshiftdb2: 60061344

No compound-protein relationship available.

Structure

SMILES: C=C1C(=O)OC(C12)CC3C(C2)=CC(=O)C=C3

Level: 0

Mol. Weight: 244.29 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.77
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.35
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.42

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.64
Plasma Protein Binding
59.03
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-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
7.01
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.44
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
-0.07
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.84
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Toxic
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
0.88
Rat (Acute)
2.4
Rat (Chronic Oral)
1.93
Fathead Minnow
4.05
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
329.63
Hydration Free Energy
-5.39
Log(D) at pH=7.4
1.94
Log(P)
1.39
Log S
-3.25
Log(Vapor Pressure)
-4.92
Melting Point
144.69
pKa Acid
8.79
pKa Basic
5.72
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 0.7763
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7763
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7756
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7756
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7657
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.7657
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7462
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7462
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7131
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7131
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7024
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7024

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