Natural Product: ENC002050

NPs Basic Information

Download MOL File
Name
12,13-deoxyroridin E
Molecular Formula C29H38O7
IUPAC Name*
(1R,3R,8R,12E,17R,18E,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethyl-26-methylidene-2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-11,22-dione
SMILES
CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@H](/C=C/C=C\C(=O)O[C@H]4[C@]3(C(=C)[C@@H](C4)O2)C)[C@@H](C)O)\C
InChI
InChI=1S/C29H38O7/c1-18-10-12-29-17-34-27(32)15-19(2)11-13-33-22(21(4)30)8-6-7-9-26(31)36-24-16-23(35-25(29)14-18)20(3)28(24,29)5/h6-9,14-15,21-25,30H,3,10-13,16-17H2,1-2,4-5H3/b8-6+,9-7-,19-15+/t21-,22-,23-,24-,25-,28-,29-/m1/s1
InChIKey
QRZOAFBSHUOELI-YLAZPCKSSA-N
Synonyms
12,13-deoxyroridin E; CHEMBL475690; (1R,3R,8R,12E,17R,18E,20Z,24R,25S)-17-[(1R)-1-hydroxyethyl]-5,13,25-trimethyl-26-methylidene-2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,12,18,20-tetraene-11,22-dione
CAS NA
PubChem CID 10625150
ChEMBL ID CHEMBL475690
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxepanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxepanes

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: 498.6 ALogp: 3.1
HBD: 1 HBA: 7
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 91.3 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.413

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.181 MDCK Permeability: 0.00001300
Pgp-inhibitor: 0.007 Pgp-substrate: 0.665
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.057
30% Bioavailability (F30%): 0.117

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.056 Plasma Protein Binding (PPB): 84.83%
Volume Distribution (VD): 2.233 Fu: 7.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.046 CYP1A2-substrate: 0.092
CYP2C19-inhibitor: 0.431 CYP2C19-substrate: 0.373
CYP2C9-inhibitor: 0.697 CYP2C9-substrate: 0.067
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.076
CYP3A4-inhibitor: 0.722 CYP3A4-substrate: 0.452

ADMET: Excretion

Clearance (CL): 2.097 Half-life (T1/2): 0.448

ADMET: Toxicity

hERG Blockers: 0.569 Human Hepatotoxicity (H-HT): 0.932
Drug-inuced Liver Injury (DILI): 0.46 AMES Toxicity: 0.947
Rat Oral Acute Toxicity: 0.603 Maximum Recommended Daily Dose: 0.973
Skin Sensitization: 0.898 Carcinogencity: 0.072
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.911
*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 0.750 D0D2VS 0.229
ENC004775 0.648 D0C7JF 0.227
ENC003943 0.638 D0V4WD 0.219
ENC003310 0.611 D04GJN 0.217
ENC002240 0.571 D04ATM 0.216
ENC003173 0.565 D0F1UL 0.215
ENC004774 0.460 D09WYX 0.213
ENC002696 0.446 D06IIB 0.211
ENC004446 0.431 D0V2JK 0.208
ENC002026 0.412 D0K7HU 0.208
*Note: the compound similarity was calculated by RDKIT.