Natural Product: ENC005121

NPs Basic Information

Download MOL File
Name
10, 23-Dihydro-24,25 -dehydro-21–oxoaflavinine
Molecular Formula C28H37NO2
IUPAC Name*
11-hydroxy-4-(1H-indol-3-yl)-5,7a,8-trimethyl-3-prop-1-en-2-yl-3,4,4a,5,6,7,8,9,10,11-decahydro-2H-benzo[j]naphthalen-1-one
SMILES
C=C(C)C1CC(=O)C23C(O)CCC(C)C2(C)CCC(C)C3C1c1c[nH]c2ccccc12
InChI
InChI=1S/C28H37NO2/c1-16(2)20-14-24(31)28-23(30)11-10-18(4)27(28,5)13-12-17(3)26(28)25(20)21-15-29-22-9-7-6-8-19(21)22/h6-9,15,17-18,20,23,25-26,29-30H,1,10-14H2,2-5H3/t17-,18?,20+,23?,25?,26?,27+,28?/m1/s1
InChIKey
CTCFXRNJXWQDJI-ITFHYUIISA-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: 419.61 ALogp: 6.2
HBD: 2 HBA: 2
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 53.1 Aromatic Rings: 5
Heavy Atoms: 31 QED Weighted: 0.565

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.726 MDCK Permeability: 0.00001670
Pgp-inhibitor: 0.46 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.042
30% Bioavailability (F30%): 0.177

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.834 Plasma Protein Binding (PPB): 95.73%
Volume Distribution (VD): 1.393 Fu: 3.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.075 CYP1A2-substrate: 0.871
CYP2C19-inhibitor: 0.456 CYP2C19-substrate: 0.955
CYP2C9-inhibitor: 0.546 CYP2C9-substrate: 0.912
CYP2D6-inhibitor: 0.383 CYP2D6-substrate: 0.874
CYP3A4-inhibitor: 0.861 CYP3A4-substrate: 0.835

ADMET: Excretion

Clearance (CL): 15.112 Half-life (T1/2): 0.032

ADMET: Toxicity

hERG Blockers: 0.078 Human Hepatotoxicity (H-HT): 0.418
Drug-inuced Liver Injury (DILI): 0.037 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.946 Maximum Recommended Daily Dose: 0.852
Skin Sensitization: 0.21 Carcinogencity: 0.051
Eye Corrosion: 0.003 Eye Irritation: 0.015
Respiratory Toxicity: 0.949
*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 0.753 D0K0KH 0.313
ENC005120 0.654 D00YLW 0.300
ENC002423 0.504 D0H4JM 0.288
ENC003299 0.434 D0T7ZQ 0.280
ENC002079 0.393 D04SFH 0.262
ENC002294 0.379 D0V3ZA 0.259
ENC003834 0.375 D0W2EK 0.259
ENC001931 0.371 D06CWH 0.259
ENC003933 0.364 D0U7GP 0.258
ENC005406 0.362 D01JGV 0.258
*Note: the compound similarity was calculated by RDKIT.