Natural Product: ENC003126

NPs Basic Information

Download MOL File
Name
(1S,3R,12E,17R,18E,20Z,24R,25S,26R)-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
Molecular Formula C29H38O8
IUPAC Name*
(1S,3R,12E,17R,18E,20Z,24R,25S,26R)-17-[(1S)-1-hydroxyethyl]-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-11,22-dione
SMILES
CC1=C[C@@H]2C3(CC1)COC(=O)/C=C(/CCO[C@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@@]5(CO5)[C@H](C4)O2)C)[C@H](C)O)\C
InChI
InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21+,22+,23+,24-,27+,28?,29+/m0/s1
InChIKey
KEEQQEKLEZRLDS-SKXHVDTQSA-N
Synonyms
Epiroridin E
CAS NA
PubChem CID 100950306
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Trichothecenes

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: 514.6 ALogp: 2.4
HBD: 1 HBA: 8
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 104.0 Aromatic Rings: 5
Heavy Atoms: 37 QED Weighted: 0.317

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.194 MDCK Permeability: 0.00001830
Pgp-inhibitor: 0.985 Pgp-substrate: 0.938
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.924
30% Bioavailability (F30%): 0.746

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.381 Plasma Protein Binding (PPB): 82.26%
Volume Distribution (VD): 2.025 Fu: 7.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.029 CYP1A2-substrate: 0.122
CYP2C19-inhibitor: 0.614 CYP2C19-substrate: 0.634
CYP2C9-inhibitor: 0.847 CYP2C9-substrate: 0.024
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.089
CYP3A4-inhibitor: 0.829 CYP3A4-substrate: 0.556

ADMET: Excretion

Clearance (CL): 1.652 Half-life (T1/2): 0.616

ADMET: Toxicity

hERG Blockers: 0.667 Human Hepatotoxicity (H-HT): 0.788
Drug-inuced Liver Injury (DILI): 0.087 AMES Toxicity: 0.774
Rat Oral Acute Toxicity: 0.492 Maximum Recommended Daily Dose: 0.961
Skin Sensitization: 0.863 Carcinogencity: 0.12
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.909
*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
ENC004775 0.866 D0C7JF 0.222
ENC003943 0.851 D04GJN 0.221
ENC002240 0.763 D04ATM 0.220
ENC003173 0.763 D0K7HU 0.218
ENC002050 0.750 D09WYX 0.217
ENC003310 0.661 D0Z4ZT 0.216
ENC004774 0.637 D0V4WD 0.215
ENC002696 0.619 D06IIB 0.214
ENC004446 0.595 D0Q4SD 0.214
ENC002026 0.570 D0I2SD 0.213
*Note: the compound similarity was calculated by RDKIT.