Natural Product: ENC003847

NPs Basic Information

Download MOL File
Name
6-O-propionyl-6,16-O-dideacetylhelvolic acid 21,16-lactone
Molecular Formula C32H42O6
IUPAC Name*
[(1S,2S,4S,9R,12S,13R,17S,18S,19S)-1,2,13,17-tetramethyl-7-(4-methylpent-3-enyl)-6,16,20-trioxo-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-7,14-dien-19-yl] propanoate
SMILES
CCC(=O)O[C@H]1[C@H]2[C@@H](C(=O)C=C[C@@]2([C@@H]3CC[C@H]4C5=C(C(=O)O[C@H]5C[C@@]4([C@]3(C1=O)C)C)CCC=C(C)C)C)C
InChI
InChI=1S/C32H42O6/c1-8-24(34)38-27-26-18(4)21(33)14-15-30(26,5)23-13-12-20-25-19(11-9-10-17(2)3)29(36)37-22(25)16-31(20,6)32(23,7)28(27)35/h10,14-15,18,20,22-23,26-27H,8-9,11-13,16H2,1-7H3/t18-,20+,22+,23+,26-,27+,30-,31+,32-/m1/s1
InChIKey
ZNJSAZSREDLBFV-DGYAOCMVSA-N
Synonyms
CHEMBL4212440; 6-O-propionyl-6,16-O-dideacetylhelvolic acid 21,16-lactone
CAS NA
PubChem CID 139590095
ChEMBL ID CHEMBL4212440
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Steroid lactones
          • Direct Parent: Steroid lactones

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: 522.7 ALogp: 5.8
HBD: 0 HBA: 6
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 86.7 Aromatic Rings: 5
Heavy Atoms: 38 QED Weighted: 0.333

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.996 MDCK Permeability: 0.00002870
Pgp-inhibitor: 0.969 Pgp-substrate: 0.724
Human Intestinal Absorption (HIA): 0.024 20% Bioavailability (F20%): 0.02
30% Bioavailability (F30%): 0.126

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.897 Plasma Protein Binding (PPB): 98.12%
Volume Distribution (VD): 2.168 Fu: 3.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.042 CYP1A2-substrate: 0.214
CYP2C19-inhibitor: 0.08 CYP2C19-substrate: 0.585
CYP2C9-inhibitor: 0.219 CYP2C9-substrate: 0.255
CYP2D6-inhibitor: 0.064 CYP2D6-substrate: 0.084
CYP3A4-inhibitor: 0.812 CYP3A4-substrate: 0.608

ADMET: Excretion

Clearance (CL): 16.214 Half-life (T1/2): 0.06

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.626
Drug-inuced Liver Injury (DILI): 0.596 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.977 Maximum Recommended Daily Dose: 0.925
Skin Sensitization: 0.258 Carcinogencity: 0.791
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.982
*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.