Natural Product: ENC004311

NPs Basic Information

Download MOL File
Name
2-Hydroacetoxydehydroaustin
Molecular Formula C29H34O12
IUPAC Name*
[(1S,2S,3R,5S,5'S,7R,8R,9S,12R,13R)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] acetate
SMILES
C[C@@H]1[C@]23C(=O)O[C@@]4([C@H]([C@@]5(O2)C(=C)[C@]6(C[C@@H](C(=O)OC6(C)C)O)C[C@H]([C@@]5([C@]3(C4=C)C(=O)O1)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C29H34O12/c1-12-24(8)20(38-16(5)31)28-13(2)26(10-17(32)19(33)39-23(26,6)7)11-18(37-15(4)30)25(28,9)27(12)21(34)36-14(3)29(27,41-28)22(35)40-24/h14,17-18,20,32H,1-2,10-11H2,3-9H3/t14-,17+,18-,20-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
AAPBNQSLXVWXNI-OFKDBGQDSA-N
Synonyms
2-hydroacetoxydehydroaustin
CAS NA
PubChem CID 156581600
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Pentacarboxylic acids and
          • Direct Parent: Pentacarboxylic acids and

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: 574.6 ALogp: 0.4
HBD: 1 HBA: 12
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 161.0 Aromatic Rings: 6
Heavy Atoms: 41 QED Weighted: 0.289

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.431 MDCK Permeability: 0.00004880
Pgp-inhibitor: 0.103 Pgp-substrate: 0.584
Human Intestinal Absorption (HIA): 0.521 20% Bioavailability (F20%): 0.986
30% Bioavailability (F30%): 0.778

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.202 Plasma Protein Binding (PPB): 59.48%
Volume Distribution (VD): 1.05 Fu: 47.23%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.967
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.721
CYP2C9-inhibitor: 0.013 CYP2C9-substrate: 0.011
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.064
CYP3A4-inhibitor: 0.161 CYP3A4-substrate: 0.742

ADMET: Excretion

Clearance (CL): 1.802 Half-life (T1/2): 0.357

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.909
Drug-inuced Liver Injury (DILI): 0.948 AMES Toxicity: 0.992
Rat Oral Acute Toxicity: 0.954 Maximum Recommended Daily Dose: 0.02
Skin Sensitization: 0.64 Carcinogencity: 0.968
Eye Corrosion: 0.277 Eye Irritation: 0.345
Respiratory Toxicity: 0.746
*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
ENC003776 0.829 D0H2MO 0.269
ENC003179 0.754 D0KR9U 0.266
ENC003159 0.754 D03ZZK 0.239
ENC005316 0.754 D0G7KJ 0.233
ENC006041 0.669 D08BDT 0.226
ENC005315 0.648 D09SIK 0.211
ENC004811 0.636 D0OL7F 0.211
ENC004812 0.636 D0X7XG 0.211
ENC003309 0.581 D06IGU 0.210
ENC004810 0.566 D09WYX 0.210
*Note: the compound similarity was calculated by RDKIT.