Natural Product: ENC005366

NPs Basic Information

Download MOL File
Name
ascomylactam C
Molecular Formula C34H41NO5
IUPAC Name*
21-hydroxy-4,6,7,9,13,15-hexamethyl-18,24-dioxa-22-azaoctacyclo[17.5.2.219,21.11,23.03,8.010,15.023,25.017,28]nonacosa-5,9,19(27),20,28-pentaene-2,26-dione
SMILES
CC1=CC2(C)C(=C(C)C3C4CC(C)CC(C)C4C4Oc5ccc(cc5)CC5(O)NC(=O)C6(OC56)C(=O)C2C43)C1C
InChI
InChI=1S/C34H41NO5/c1-15-11-16(2)23-22(12-15)24-19(5)26-18(4)17(3)13-32(26,6)27-25(24)28(23)39-21-9-7-20(8-10-21)14-33(38)30-34(40-30,29(27)36)31(37)35-33/h7-10,13,15-16,18,22-25,27-28,30,38H,11-12,14H2,1-6H3,(H,35,37)/t15-,16+,18+,22-,23-,24+,25+,27+,28-,30?,32+,33-,34+/m1/s1
InChIKey
NQFJAFJMOUIAAX-GYWZDRMASA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Eicosanoids
          • Direct Parent: Prostaglandins and relate

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: 543.7 ALogp: 4.6
HBD: 2 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Rejected
Polar Surface Area: 88.2 Aromatic Rings: 9
Heavy Atoms: 40 QED Weighted: 0.271

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.086 MDCK Permeability: 0.00003260
Pgp-inhibitor: 0.995 Pgp-substrate: 0.709
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.325

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.051 Plasma Protein Binding (PPB): 99.63%
Volume Distribution (VD): 2.688 Fu: 1.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.899
CYP2C19-inhibitor: 0.832 CYP2C19-substrate: 0.933
CYP2C9-inhibitor: 0.33 CYP2C9-substrate: 0.036
CYP2D6-inhibitor: 0.041 CYP2D6-substrate: 0.083
CYP3A4-inhibitor: 0.974 CYP3A4-substrate: 0.929

ADMET: Excretion

Clearance (CL): 14.646 Half-life (T1/2): 0.003

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.378
Drug-inuced Liver Injury (DILI): 0.967 AMES Toxicity: 0.053
Rat Oral Acute Toxicity: 0.996 Maximum Recommended Daily Dose: 0.944
Skin Sensitization: 0.03 Carcinogencity: 0.226
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.973
*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
ENC003606 1.000 D0TG7I 0.221
ENC003773 0.672 D0W2EK 0.220
ENC003240 0.672 D0I5DS 0.211
ENC005135 0.628 D03LJR 0.210
ENC003989 0.600 D07DIM 0.208
ENC005767 0.570 D09HNR 0.206
ENC005365 0.534 D0E9KA 0.206
ENC005766 0.489 D01UBX 0.205
ENC005768 0.486 D0K3QS 0.202
ENC005769 0.479 D0VA0I 0.202
*Note: the compound similarity was calculated by RDKIT.