Natural Product: ENC005120

NPs Basic Information

Download MOL File
Name
4-Epi-14-hydroxy-10, 23-dihydro-24, 25-dehydroaflavinine
Molecular Formula C28H39NO2
IUPAC Name*
8-(1H-indol-3-yl)-4,4a,7-trimethyl-9-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,8,9,10,11-dodecahydrobenzo[d]naphthalene-1,5-diol
SMILES
C=C(C)C1CCC23C(O)CCC(C)C2(C)C(O)CC(C)C3C1c1c[nH]c2ccccc12
InChI
InChI=1S/C28H39NO2/c1-16(2)19-12-13-28-23(30)11-10-18(4)27(28,5)24(31)14-17(3)26(28)25(19)21-15-29-22-9-7-6-8-20(21)22/h6-9,15,17-19,23-26,29-31H,1,10-14H2,2-5H3/t17-,18?,19+,23?,24+,25?,26+,27-,28?/m1/s1
InChIKey
KHMAONVROPNUDX-UQGRDTSLSA-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: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 421.63 ALogp: 6.0
HBD: 3 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 56.2 Aromatic Rings: 5
Heavy Atoms: 31 QED Weighted: 0.514

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.81 MDCK Permeability: 0.00000976
Pgp-inhibitor: 0.138 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.079
30% Bioavailability (F30%): 0.272

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.392 Plasma Protein Binding (PPB): 94.24%
Volume Distribution (VD): 1.515 Fu: 3.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.108 CYP1A2-substrate: 0.788
CYP2C19-inhibitor: 0.214 CYP2C19-substrate: 0.921
CYP2C9-inhibitor: 0.377 CYP2C9-substrate: 0.902
CYP2D6-inhibitor: 0.252 CYP2D6-substrate: 0.887
CYP3A4-inhibitor: 0.776 CYP3A4-substrate: 0.738

ADMET: Excretion

Clearance (CL): 12.688 Half-life (T1/2): 0.032

ADMET: Toxicity

hERG Blockers: 0.248 Human Hepatotoxicity (H-HT): 0.283
Drug-inuced Liver Injury (DILI): 0.022 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.847 Maximum Recommended Daily Dose: 0.894
Skin Sensitization: 0.375 Carcinogencity: 0.032
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
ENC002422 0.771 D0K0KH 0.313
ENC005121 0.654 D00YLW 0.279
ENC003299 0.563 D0H4JM 0.278
ENC002423 0.466 D0T7ZQ 0.269
ENC002079 0.382 D08QMX 0.265
ENC003834 0.375 D0Z1FX 0.261
ENC003660 0.352 D04SFH 0.252
ENC002294 0.346 D0W2EK 0.250
ENC005406 0.341 D06CWH 0.250
ENC004710 0.336 D01JGV 0.248
*Note: the compound similarity was calculated by RDKIT.