Natural Product: ENC005397

NPs Basic Information

Download MOL File
Name
2α-acetoxystachybotrylactam acetate
Molecular Formula C27H35NO7
IUPAC Name*
(3-acetyloxy-4'-hydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2-yl)acetate
SMILES
CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)C1OC(C)=O
InChI
InChI=1S/C27H35NO7/c1-13-7-8-21-25(4,5)23(34-15(3)30)20(33-14(2)29)11-26(21,6)27(13)10-17-19(31)9-16-18(22(17)35-27)12-28-24(16)32/h9,13,20-21,23,31H,7-8,10-12H2,1-6H3,(H,28,32)/t13-,20-,21-,23+,26-,27+/m0/s1
InChIKey
QBNJJIMKFSSAPW-YHGXLSETSA-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: Organoheterocyclic compou
      • Class: Isoindoles and derivative
        • Subclass: Isoindolines
          • Direct Parent: Isoindolones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 485.58 ALogp: 3.7
HBD: 2 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 111.2 Aromatic Rings: 5
Heavy Atoms: 35 QED Weighted: 0.599

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.837 MDCK Permeability: 0.00001200
Pgp-inhibitor: 0.139 Pgp-substrate: 0.944
Human Intestinal Absorption (HIA): 0.356 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.079

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.357 Plasma Protein Binding (PPB): 94.60%
Volume Distribution (VD): 0.555 Fu: 15.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.042 CYP1A2-substrate: 0.096
CYP2C19-inhibitor: 0.029 CYP2C19-substrate: 0.336
CYP2C9-inhibitor: 0.192 CYP2C9-substrate: 0.907
CYP2D6-inhibitor: 0.834 CYP2D6-substrate: 0.342
CYP3A4-inhibitor: 0.375 CYP3A4-substrate: 0.448

ADMET: Excretion

Clearance (CL): 5.258 Half-life (T1/2): 0.311

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.664
Drug-inuced Liver Injury (DILI): 0.609 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.882 Maximum Recommended Daily Dose: 0.856
Skin Sensitization: 0.134 Carcinogencity: 0.028
Eye Corrosion: 0.003 Eye Irritation: 0.049
Respiratory Toxicity: 0.199
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.