Natural Product: ENC003318

NPs Basic Information

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Name
15-hydroxy-17-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c][1]oxacyclotetradecine-1,11(12H)-dione
Molecular Formula C19H26O5
IUPAC Name*
(4R)-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,12-dione
SMILES
C[C@@H]1CCCCCCCC(=O)CC2=C(C(=CC(=C2)O)OC)C(=O)O1
InChI
InChI=1S/C19H26O5/c1-13-8-6-4-3-5-7-9-15(20)10-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,21H,3-10H2,1-2H3/t13-/m1/s1
InChIKey
OWHJIFBGXNKCCV-CYBMUJFWSA-N
Synonyms
(3R)-14-Hydroxy-16-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzooxacyclotetradecin-1,11(12H)-dione; 15-hydroxy-17-methoxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-benzo[c ][1]oxacyclotetradecine-1,11(12H)-dione
CAS NA
PubChem CID 122369885
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: 334.4 ALogp: 3.9
HBD: 1 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 72.8 Aromatic Rings: 2
Heavy Atoms: 24 QED Weighted: 0.767

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.7 MDCK Permeability: 0.00003230
Pgp-inhibitor: 0.01 Pgp-substrate: 0.014
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.902
30% Bioavailability (F30%): 0.021

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.714 Plasma Protein Binding (PPB): 91.81%
Volume Distribution (VD): 0.781 Fu: 3.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.915 CYP1A2-substrate: 0.752
CYP2C19-inhibitor: 0.917 CYP2C19-substrate: 0.234
CYP2C9-inhibitor: 0.805 CYP2C9-substrate: 0.972
CYP2D6-inhibitor: 0.752 CYP2D6-substrate: 0.696
CYP3A4-inhibitor: 0.803 CYP3A4-substrate: 0.123

ADMET: Excretion

Clearance (CL): 11.593 Half-life (T1/2): 0.851

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.181
Drug-inuced Liver Injury (DILI): 0.728 AMES Toxicity: 0.041
Rat Oral Acute Toxicity: 0.227 Maximum Recommended Daily Dose: 0.623
Skin Sensitization: 0.567 Carcinogencity: 0.032
Eye Corrosion: 0.007 Eye Irritation: 0.272
Respiratory Toxicity: 0.544
*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 0.826 D07GRH 0.267
ENC005004 0.826 D07MGA 0.267
ENC005007 0.795 D0X5KF 0.262
ENC005001 0.707 D03SKD 0.257
ENC003715 0.707 D0L1JW 0.256
ENC005006 0.641 D0P6VV 0.255
ENC005003 0.640 D0J4IX 0.252
ENC002297 0.640 D0P9RF 0.246
ENC005005 0.636 D0C1SF 0.245
ENC001527 0.613 D00ZFP 0.240
*Note: the compound similarity was calculated by RDKIT.