Natural Product: ENC002673

NPs Basic Information

Download MOL File
Name
Stachybotrylactam
Molecular Formula C23H31NO4
IUPAC Name*
3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
SMILES
CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CNC5=O)O)C)O)(C)C
InChI
InChI=1S/C23H31NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)
InChIKey
ZSVLMDBFFSSVAK-UHFFFAOYSA-N
Synonyms
Stachybotrylactam; 163391-76-2; 3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one; DTXSID70672955; J-010041; 4,6'-Dihydroxy-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7,7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6(3H)-one
CAS 163391-76-2
PubChem CID 45934402
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Isoindolones

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: 385.5 ALogp: 3.7
HBD: 3 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 78.8 Aromatic Rings: 5
Heavy Atoms: 28 QED Weighted: 0.623

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.846 MDCK Permeability: 0.00001020
Pgp-inhibitor: 0.009 Pgp-substrate: 0.87
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.192
30% Bioavailability (F30%): 0.031

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.135 Plasma Protein Binding (PPB): 97.61%
Volume Distribution (VD): 1.896 Fu: 3.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.198 CYP1A2-substrate: 0.814
CYP2C19-inhibitor: 0.083 CYP2C19-substrate: 0.431
CYP2C9-inhibitor: 0.393 CYP2C9-substrate: 0.902
CYP2D6-inhibitor: 0.699 CYP2D6-substrate: 0.676
CYP3A4-inhibitor: 0.244 CYP3A4-substrate: 0.241

ADMET: Excretion

Clearance (CL): 16.587 Half-life (T1/2): 0.2

ADMET: Toxicity

hERG Blockers: 0.042 Human Hepatotoxicity (H-HT): 0.298
Drug-inuced Liver Injury (DILI): 0.025 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.774 Maximum Recommended Daily Dose: 0.91
Skin Sensitization: 0.885 Carcinogencity: 0.03
Eye Corrosion: 0.003 Eye Irritation: 0.229
Respiratory Toxicity: 0.929
*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
ENC005396 1.000 D0L2LS 0.279
ENC003014 0.826 D0Z1XD 0.278
ENC002995 0.812 D0Q6NZ 0.277
ENC003789 0.812 D03XOC 0.274
ENC003009 0.773 D0U3GL 0.266
ENC003552 0.753 D0I2SD 0.261
ENC002994 0.750 D04GJN 0.261
ENC002034 0.723 D08QKJ 0.261
ENC003259 0.708 D04VIS 0.250
ENC003008 0.653 D06XMU 0.248
*Note: the compound similarity was calculated by RDKIT.