Natural Product: ENC005398

NPs Basic Information

Download MOL File
Name
N-(2-benzenepropanoic acid) stachybotrylactam
Molecular Formula C32H39NO6
IUPAC Name*
2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)-3-phenylpropanoicacid
SMILES
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(Cc1ccccc1)C(=O)O)C3=O
InChI
InChI=1S/C32H39NO6/c1-18-10-11-25-30(2,3)26(35)12-13-31(25,4)32(18)16-21-24(34)15-20-22(27(21)39-32)17-33(28(20)36)23(29(37)38)14-19-8-6-5-7-9-19/h5-9,15,18,23,25-26,34-35H,10-14,16-17H2,1-4H3,(H,37,38)/t18-,23?,25-,26+,31-,32+/m0/s1
InChIKey
MUPAWUGNYWIXIO-MLVXMIQLSA-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: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Phenylalanine and derivat

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: 533.67 ALogp: 5.0
HBD: 3 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 107.3 Aromatic Rings: 6
Heavy Atoms: 39 QED Weighted: 0.492

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.6 MDCK Permeability: 0.00001840
Pgp-inhibitor: 0.01 Pgp-substrate: 0.056
Human Intestinal Absorption (HIA): 0.047 20% Bioavailability (F20%): 0.333
30% Bioavailability (F30%): 0.845

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.02 Plasma Protein Binding (PPB): 99.28%
Volume Distribution (VD): 0.585 Fu: 0.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.06 CYP1A2-substrate: 0.225
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.564
CYP2C9-inhibitor: 0.327 CYP2C9-substrate: 0.938
CYP2D6-inhibitor: 0.044 CYP2D6-substrate: 0.255
CYP3A4-inhibitor: 0.053 CYP3A4-substrate: 0.385

ADMET: Excretion

Clearance (CL): 17.615 Half-life (T1/2): 0.136

ADMET: Toxicity

hERG Blockers: 0.068 Human Hepatotoxicity (H-HT): 0.552
Drug-inuced Liver Injury (DILI): 0.822 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.908 Maximum Recommended Daily Dose: 0.907
Skin Sensitization: 0.431 Carcinogencity: 0.02
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.705
*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
ENC002034 0.636 D0D7KC 0.300
ENC002992 0.636 D06PSS 0.293
ENC003019 0.632 D0P2YU 0.289
ENC003020 0.581 D06CWH 0.286
ENC002673 0.581 D0TB8C 0.275
ENC005396 0.581 D0NS6H 0.268
ENC003552 0.558 D01TSI 0.262
ENC003008 0.556 D0V3ZA 0.262
ENC002996 0.529 D09NNH 0.262
ENC003789 0.529 D0SP3D 0.262
*Note: the compound similarity was calculated by RDKIT.