Natural Product: ENC003943

NPs Basic Information

Download MOL File
Name
(1R,3R,8R,17R,18E,20Z,24S,25S,26S)-17-[(1S)-1-hydroxyethyl]-13,25-dimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-5-carboxylic acid
Molecular Formula C29H36O10
IUPAC Name*
(1R,3R,8R,17R,18E,20Z,24S,25S,26S)-17-[(1S)-1-hydroxyethyl]-13,25-dimethyl-11,22-dioxospiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-26,2'-oxirane]-5-carboxylic acid
SMILES
CC1=CC(=O)OC[C@]23CCC(=C[C@H]2O[C@@H]4C[C@@H]([C@]3([C@]45CO5)C)OC(=O)/C=C\C=C\[C@@H](OCC1)[C@H](C)O)C(=O)O
InChI
InChI=1S/C29H36O10/c1-17-9-11-35-20(18(2)30)6-4-5-7-24(31)39-21-14-23-29(16-37-29)27(21,3)28(15-36-25(32)12-17)10-8-19(26(33)34)13-22(28)38-23/h4-7,12-13,18,20-23,30H,8-11,14-16H2,1-3H3,(H,33,34)/b6-4+,7-5-,17-12?/t18-,20+,21-,22+,23+,27+,28+,29-/m0/s1
InChIKey
AUDNYEHCZOOEAQ-IQEGVICCSA-N
Synonyms
Epiroridin acid
CAS NA
PubChem CID 139591301
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: 544.6 ALogp: 1.7
HBD: 2 HBA: 10
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 141.0 Aromatic Rings: 5
Heavy Atoms: 39 QED Weighted: 0.393

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.576 MDCK Permeability: 0.00001740
Pgp-inhibitor: 0.02 Pgp-substrate: 0.916
Human Intestinal Absorption (HIA): 0.039 20% Bioavailability (F20%): 0.988
30% Bioavailability (F30%): 0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.488 Plasma Protein Binding (PPB): 50.49%
Volume Distribution (VD): 0.503 Fu: 14.82%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.107
CYP2C19-inhibitor: 0.141 CYP2C19-substrate: 0.216
CYP2C9-inhibitor: 0.552 CYP2C9-substrate: 0.069
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.139
CYP3A4-inhibitor: 0.352 CYP3A4-substrate: 0.305

ADMET: Excretion

Clearance (CL): 1.81 Half-life (T1/2): 0.75

ADMET: Toxicity

hERG Blockers: 0.331 Human Hepatotoxicity (H-HT): 0.621
Drug-inuced Liver Injury (DILI): 0.024 AMES Toxicity: 0.044
Rat Oral Acute Toxicity: 0.532 Maximum Recommended Daily Dose: 0.95
Skin Sensitization: 0.953 Carcinogencity: 0.287
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.914
*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
ENC003126 0.851 D0I5DS 0.231
ENC004775 0.798 D0Q4SD 0.231
ENC003173 0.690 D04ATM 0.229
ENC002240 0.675 D0IX6I 0.226
ENC002050 0.638 D0IL7L 0.226
ENC003310 0.623 D0K7HU 0.226
ENC004774 0.588 D09WYX 0.225
ENC004446 0.574 D06XHC 0.224
ENC002696 0.571 D04GJN 0.222
ENC002026 0.561 D0Y7IU 0.220
*Note: the compound similarity was calculated by RDKIT.