NPs Basic Information

Name
Robustaditerpene E
Molecular Formula C23H34O7
IUPAC Name*
7-(carboxymethyl)-3-(2-hydroxypropanoyloxy)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylicacid
SMILES
CC(O)C(=O)OC1CC(C)(C(=O)O)C2CC=C3CC(C)(CC(=O)O)CCC3C2(C)C1
InChI
InChI=1S/C23H34O7/c1-13(24)19(27)30-15-10-22(3)16-7-8-21(2,12-18(25)26)9-14(16)5-6-17(22)23(4,11-15)20(28)29/h5,13,15-17,24H,6-12H2,1-4H3,(H,25,26)(H,28,29)/t13-,15-,16+,17-,21+,22-,23+/m1/s1
InChIKey
FSEUGECMFPFNPB-VDNDFOETSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Diterpenoids
          • Direct Parent: Diterpenoids

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: 422.52 ALogp: 3.4
HBD: 3 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 121.1 Aromatic Rings: 3
Heavy Atoms: 30 QED Weighted: 0.449

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.821 MDCK Permeability: 0.00004860
Pgp-inhibitor: 0.001 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.029 20% Bioavailability (F20%): 0.857
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.029 Plasma Protein Binding (PPB): 85.21%
Volume Distribution (VD): 0.287 Fu: 17.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.514
CYP2C19-inhibitor: 0.008 CYP2C19-substrate: 0.488
CYP2C9-inhibitor: 0.028 CYP2C9-substrate: 0.504
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.125
CYP3A4-inhibitor: 0.048 CYP3A4-substrate: 0.04

ADMET: Excretion

Clearance (CL): 1.446 Half-life (T1/2): 0.887

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.155
Drug-inuced Liver Injury (DILI): 0.648 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.822
Skin Sensitization: 0.03 Carcinogencity: 0.675
Eye Corrosion: 0.004 Eye Irritation: 0.013
Respiratory Toxicity: 0.112
*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
ENC005749 0.729 D0X7XG 0.279
ENC005748 0.576 D01CKY 0.274
ENC005750 0.576 D0X4RS 0.252
ENC005747 0.490 D02CNR 0.246
ENC003258 0.396 D05RXI 0.245
ENC005922 0.333 D08TEJ 0.240
ENC003143 0.330 D02CJX 0.240
ENC001071 0.324 D09IEE 0.239
ENC005547 0.324 D05VQI 0.239
ENC002902 0.324 D0KR5B 0.238
*Note: the compound similarity was calculated by RDKIT.