Natural Product: ENC005396

NPs Basic Information

Download MOL File
Name
stachybotrylactam acetate
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)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CNC3=O
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)/t12-,17-,18+,22-,23+/m0/s1
InChIKey
ZSVLMDBFFSSVAK-KIPYWULKSA-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

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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

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NPs Physi-Chem Properties

Molecular Weight: 385.5 ALogp: 3.5
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:

*Note: the compound similarity was calculated by RDKIT.