Natural Product: ENC005318

NPs Basic Information

Download MOL File
Name
11β-Acetoxyisoaustinone
Molecular Formula C27H32O8
IUPAC Name*
(11-hydroxy-2,2',2',6,9,12-hexamethyl-15-methylidene-6',10,14-trioxospiro[13-oxatetracyclo[7.5.1.01,11.02,7]pentadec-6-ene-5,3'-pyran]-8-yl)acetate
SMILES
C=C1C2(C)C(=O)C3(O)C(C)OC(=O)C13C1(C)CCC3(C=CC(=O)OC3(C)C)C(C)=C1C2OC(C)=O
InChI
InChI=1S/C27H32O8/c1-13-18-19(34-16(4)28)24(8)14(2)26(21(31)33-15(3)27(26,32)20(24)30)23(18,7)11-12-25(13)10-9-17(29)35-22(25,5)6/h9-10,15,19,32H,2,11-12H2,1,3-8H3/t15-,19+,23+,24+,25+,26+,27-/m0/s1
InChIKey
DBPLAZICOMCSTQ-WLEVADLXSA-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: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Tricarboxylic acids and d
          • Direct Parent: Tricarboxylic acids and d

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: 484.55 ALogp: 2.7
HBD: 1 HBA: 8
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 116.2 Aromatic Rings: 5
Heavy Atoms: 35 QED Weighted: 0.341

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.269 MDCK Permeability: 0.00002730
Pgp-inhibitor: 0.965 Pgp-substrate: 0.017
Human Intestinal Absorption (HIA): 0.334 20% Bioavailability (F20%): 0.984
30% Bioavailability (F30%): 0.224

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.784 Plasma Protein Binding (PPB): 78.97%
Volume Distribution (VD): 1.823 Fu: 24.39%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.967
CYP2C19-inhibitor: 0.097 CYP2C19-substrate: 0.854
CYP2C9-inhibitor: 0.069 CYP2C9-substrate: 0.04
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.021
CYP3A4-inhibitor: 0.757 CYP3A4-substrate: 0.942

ADMET: Excretion

Clearance (CL): 2.627 Half-life (T1/2): 0.008

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.376
Drug-inuced Liver Injury (DILI): 0.92 AMES Toxicity: 0.871
Rat Oral Acute Toxicity: 0.54 Maximum Recommended Daily Dose: 0.243
Skin Sensitization: 0.009 Carcinogencity: 0.951
Eye Corrosion: 0.006 Eye Irritation: 0.441
Respiratory Toxicity: 0.916
*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
ENC003159 1.000 D0H2MO 0.247
ENC005316 1.000 D03ZZK 0.240
ENC006041 0.880 D0K7LU 0.237
ENC005315 0.821 D0E9KA 0.225
ENC003776 0.767 D09WYX 0.224
ENC004311 0.754 D0P0HT 0.224
ENC003309 0.741 D0X4RS 0.221
ENC006040 0.714 D04GJN 0.221
ENC004812 0.646 D0N0RU 0.218
ENC004811 0.646 D0G7KJ 0.217
*Note: the compound similarity was calculated by RDKIT.