Natural Product: ENC001527

NPs Basic Information

Download MOL File
Name
(11R)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
Molecular Formula C18H26O4
IUPAC Name*
(4R)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
SMILES
C[C@@H]1CCCCCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1
InChI
InChI=1S/C18H26O4/c1-13-9-7-5-3-2-4-6-8-10-14-11-15(19)12-16(20)17(14)18(21)22-13/h11-13,19-20H,2-10H2,1H3/t13-/m1/s1
InChIKey
NPMCCMIBMODCMD-CYBMUJFWSA-N
Synonyms
(R)-Zearalane; (11R)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one; 1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10,11,12-decahydro-14,16-dihydroxy-3-methyl-, (3R)-
CAS NA
PubChem CID 5275921
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: 306.4 ALogp: 6.0
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Rejected
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 22 QED Weighted: 0.671

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.847 MDCK Permeability: 0.00003270
Pgp-inhibitor: 0.002 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.99

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.43 Plasma Protein Binding (PPB): 98.39%
Volume Distribution (VD): 1.715 Fu: 1.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.953 CYP1A2-substrate: 0.189
CYP2C19-inhibitor: 0.887 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.55 CYP2C9-substrate: 0.97
CYP2D6-inhibitor: 0.922 CYP2D6-substrate: 0.316
CYP3A4-inhibitor: 0.492 CYP3A4-substrate: 0.062

ADMET: Excretion

Clearance (CL): 7.172 Half-life (T1/2): 0.545

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.091
Drug-inuced Liver Injury (DILI): 0.433 AMES Toxicity: 0.09
Rat Oral Acute Toxicity: 0.03 Maximum Recommended Daily Dose: 0.799
Skin Sensitization: 0.936 Carcinogencity: 0.11
Eye Corrosion: 0.134 Eye Irritation: 0.965
Respiratory Toxicity: 0.546
*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
ENC005003 0.903 D07GRH 0.284
ENC002297 0.903 D08VSI 0.275
ENC005007 0.775 D0P6VV 0.270
ENC005005 0.704 D07MGA 0.268
ENC005004 0.704 D00ZFP 0.253
ENC002298 0.704 D03YVO 0.248
ENC003244 0.690 D04JHN 0.245
ENC002701 0.690 D0T3HY 0.245
ENC003158 0.667 D0S5NG 0.243
ENC003872 0.644 D0PG8O 0.243
*Note: the compound similarity was calculated by RDKIT.