Natural Product: ENC003973

NPs Basic Information

Download MOL File
Name
12E,15R-5-hydroxy-3-methoxy-16-methyl-8,9,10,11,14,15-hexahydro-1H-benzo[c][1]oxacyclodocecin-1-one
Molecular Formula C17H22O4
IUPAC Name*
(4R,6E)-14-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),6,13,15-tetraen-2-one
SMILES
C[C@@H]1C/C=C/CCCCC2=C(C(=CC(=C2)O)OC)C(=O)O1
InChI
InChI=1S/C17H22O4/c1-12-8-6-4-3-5-7-9-13-10-14(18)11-15(20-2)16(13)17(19)21-12/h4,6,10-12,18H,3,5,7-9H2,1-2H3/b6-4+/t12-/m1/s1
InChIKey
MRKJWGWVFJOTLX-FVOPLDGLSA-N
Synonyms
12E,15R-5-hydroxy-3-methoxy-16-methyl-8,9,10,11,14,15-hexahydro-1H-benzo[c][1]oxacyclodocecin-1-one
CAS NA
PubChem CID 139591595
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

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: 290.4 ALogp: 4.3
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 55.8 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.618

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.733 MDCK Permeability: 0.00003270
Pgp-inhibitor: 0.001 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.15
30% Bioavailability (F30%): 0.673

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.099 Plasma Protein Binding (PPB): 98.63%
Volume Distribution (VD): 1.372 Fu: 1.36%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.697
CYP2C19-inhibitor: 0.928 CYP2C19-substrate: 0.28
CYP2C9-inhibitor: 0.74 CYP2C9-substrate: 0.97
CYP2D6-inhibitor: 0.935 CYP2D6-substrate: 0.889
CYP3A4-inhibitor: 0.699 CYP3A4-substrate: 0.096

ADMET: Excretion

Clearance (CL): 5.357 Half-life (T1/2): 0.823

ADMET: Toxicity

hERG Blockers: 0.028 Human Hepatotoxicity (H-HT): 0.192
Drug-inuced Liver Injury (DILI): 0.331 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.008 Maximum Recommended Daily Dose: 0.918
Skin Sensitization: 0.938 Carcinogencity: 0.163
Eye Corrosion: 0.024 Eye Irritation: 0.817
Respiratory Toxicity: 0.275
*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
ENC002298 0.662 D07MGA 0.304
ENC005004 0.662 D0J4IX 0.287
ENC005006 0.644 D0L1JW 0.287
ENC005001 0.644 D03SKD 0.278
ENC002425 0.639 D0X5KF 0.271
ENC003715 0.622 D09PJX 0.255
ENC002387 0.587 D0R9VR 0.253
ENC003318 0.556 D02LZB 0.252
ENC002946 0.494 D04TDQ 0.252
ENC005476 0.494 D0G4YT 0.250
*Note: the compound similarity was calculated by RDKIT.