Congoensin A - Compound Card

Congoensin A

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Congoensin A

Structure
Zoomed Structure
  • Family: Plantae - Meliaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles OC(=O)CC[C@@]1(C)[C@@H](CC=C2[C@@H]1CC[C@@]1([C@]2(C)CC[C@H]1C1=C/C(=C/C(O)(C)C)/NC1=O)C)C(=C)C
InChI InChI=1S/C30H43NO4/c1-18(2)21-8-9-24-23(28(21,5)13-12-25(32)33)11-15-29(6)22(10-14-30(24,29)7)20-16-19(31-26(20)34)17-27(3,4)35/h9,16-17,21-23,35H,1,8,10-15H2,2-7H3,(H,31,34)(H,32,33)/b19-17-/t21-,22-,23-,28-,29-,30+/m0/s1
InChIKey MQTUODWJQLXVED-JVFZSLOLSA-N
Formula C30H43NO4
HBA 3
HBD 3
MW 481.68
Rotatable Bonds 6
TPSA 86.63
LogP 5.92
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 35
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 481.32
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Entandrophragma congoënse Meliaceae Plantae 2590899
2 Entandrophragma congoense Meliaceae Plantae 2590899

Showing of synonyms

  • Happi GM, Kouam SF, et al. (2015). Minor secondary metabolites from the bark of Entandrophragma congoënse (Meliaceae).. Fitoterapia,2015, 102, 35-40. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: O=C1NC(=C)C=C1C2CCC(C23)C=4C(CC3)CCCC4

Level: 1

Mol. Weight: 481.68 g/mol

Structure

SMILES: C1CCC(C12)CCC3C2=CCCC3

Level: 0

Mol. Weight: 481.68 g/mol

Structure

SMILES: C=C1C=CC(=O)N1

Level: 0

Mol. Weight: 481.68 g/mol

Anti-plasmodial

Absorption

Caco-2 (logPapp)
-5.32
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.96
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.2

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.89
Plasma Protein Binding
99.3
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
Inhibitor

Excretion

Clearance
-0.71
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.74
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.3
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
4.15
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-189.42
Rat (Acute)
3.49
Rat (Chronic Oral)
1.82
Fathead Minnow
4.0
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
506.13
Hydration Free Energy
-3.11
Log(D) at pH=7.4
2.87
Log(P)
5.3
Log S
-5.47
Log(Vapor Pressure)
-10.73
Melting Point
221.01
pKa Acid
6.81
pKa Basic
6.63
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 3 0.8120
Branched-chain-amino-acid aminotransferase, mitochondrial O15382 BCAT2_HUMAN Homo sapiens 3 0.8112
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8071
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.7936
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7930
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.7430
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 4 0.7354
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7112
Bacteriorhodopsin P02945 BACR_HALSA Halobacterium salinarum 3 0.7050

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