Natural Product: ENC001993

NPs Basic Information

Download MOL File
Name
Clavicipitic acid
Molecular Formula C16H18N2O2
IUPAC Name*
9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid
SMILES
CC(=CC1C2=C3C(=CNC3=CC=C2)CC(N1)C(=O)O)C
InChI
InChI=1S/C16H18N2O2/c1-9(2)6-13-11-4-3-5-12-15(11)10(8-17-12)7-14(18-13)16(19)20/h3-6,8,13-14,17-18H,7H2,1-2H3,(H,19,20)
InChIKey
VZMAHZAQMKNJIG-UHFFFAOYSA-N
Synonyms
clavicipitic acid; CHEBI:23325; Q27109796; 6-(2-methylprop-1-en-1-yl)-3,4,5,6-tetrahydro-1H-azepino[5,4,3-cd]indole-4-carboxylic acid; 9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylic acid
CAS NA
PubChem CID 10265155
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzazepines
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzazepines

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 270.33 ALogp: 0.5
HBD: 3 HBA: 3
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 65.1 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.731

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.961 MDCK Permeability: 0.00000535
Pgp-inhibitor: 0 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.35

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.564 Plasma Protein Binding (PPB): 66.67%
Volume Distribution (VD): 1.397 Fu: 28.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.194 CYP1A2-substrate: 0.575
CYP2C19-inhibitor: 0.208 CYP2C19-substrate: 0.071
CYP2C9-inhibitor: 0.146 CYP2C9-substrate: 0.92
CYP2D6-inhibitor: 0.066 CYP2D6-substrate: 0.719
CYP3A4-inhibitor: 0.035 CYP3A4-substrate: 0.104

ADMET: Excretion

Clearance (CL): 1.619 Half-life (T1/2): 0.822

ADMET: Toxicity

hERG Blockers: 0.032 Human Hepatotoxicity (H-HT): 0.978
Drug-inuced Liver Injury (DILI): 0.838 AMES Toxicity: 0.073
Rat Oral Acute Toxicity: 0.92 Maximum Recommended Daily Dose: 0.921
Skin Sensitization: 0.165 Carcinogencity: 0.146
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.941
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC001635 0.439 D04JCN 0.364
ENC002408 0.429 D0C1IW 0.363
ENC006111 0.386 D05AHE 0.351
ENC006110 0.374 D0X7KB 0.337
ENC003506 0.374 D04EGX 0.330
ENC004047 0.310 D05EJG 0.273
ENC005757 0.304 D02IQY 0.259
ENC000953 0.304 D0AN7B 0.253
ENC002914 0.304 D0V3ZA 0.252
ENC003358 0.304 D0K0KH 0.245
*Note: the compound similarity was calculated by RDKIT.