Natural Product: ENC002987

NPs Basic Information

Download MOL File
Name
8,12-Dihydroxy-2,6,6',6',9,13-hexamethyl-16-methylidenespiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,5'-pyran]-2',11,15-trione
Molecular Formula C25H30O8
IUPAC Name*
8,12-dihydroxy-2,6,6',6',9,13-hexamethyl-16-methylidenespiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,5'-pyran]-2',11,15-trione
SMILES
CC1C2(C(=O)OC3(C(C4=C(C5(CCC4(C2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)O)C)O
InChI
InChI=1S/C25H30O8/c1-12-16-17(27)22(7)13(2)24(18(28)31-14(3)25(24,30)19(29)33-22)21(16,6)10-11-23(12)9-8-15(26)32-20(23,4)5/h8-9,14,17,27,30H,2,10-11H2,1,3-7H3
InChIKey
DNKFADXVMUNRRM-UHFFFAOYSA-N
Synonyms
Austinol
CAS 72040-27-8
PubChem CID 73745644
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Furopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Furopyrans

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: 458.5 ALogp: 0.8
HBD: 2 HBA: 8
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 119.0 Aromatic Rings: 5
Heavy Atoms: 33 QED Weighted: 0.323

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.364 MDCK Permeability: 0.00003080
Pgp-inhibitor: 0.296 Pgp-substrate: 0.037
Human Intestinal Absorption (HIA): 0.696 20% Bioavailability (F20%): 0.985
30% Bioavailability (F30%): 0.717

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.559 Plasma Protein Binding (PPB): 77.96%
Volume Distribution (VD): 1.541 Fu: 22.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.004 CYP1A2-substrate: 0.962
CYP2C19-inhibitor: 0.055 CYP2C19-substrate: 0.831
CYP2C9-inhibitor: 0.052 CYP2C9-substrate: 0.041
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.038
CYP3A4-inhibitor: 0.47 CYP3A4-substrate: 0.92

ADMET: Excretion

Clearance (CL): 2.719 Half-life (T1/2): 0.014

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.35
Drug-inuced Liver Injury (DILI): 0.652 AMES Toxicity: 0.876
Rat Oral Acute Toxicity: 0.308 Maximum Recommended Daily Dose: 0.513
Skin Sensitization: 0.008 Carcinogencity: 0.937
Eye Corrosion: 0.003 Eye Irritation: 0.047
Respiratory Toxicity: 0.932
*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.