Natural Product: ENC003776

NPs Basic Information

Download MOL File
Name
1,2-Dihydro-acetoxydehydroaustin B
Molecular Formula C29H34O11
IUPAC Name*
[(1S,2S,3R,5S,7R,8R,9S,12S,13R)-8-acetyloxy-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(CCC(=O)OC6(C)C)C[C@H]([C@@]5([C@]3(C4=C)C(=O)O1)C)OC(=O)C)OC(=O)C)C
InChI
InChI=1S/C29H34O11/c1-13-24(8)20(37-17(5)31)28-14(2)26(11-10-19(32)38-23(26,6)7)12-18(36-16(4)30)25(28,9)27(13)21(33)35-15(3)29(27,40-28)22(34)39-24/h15,18,20H,1-2,10-12H2,3-9H3/t15-,18-,20-,24+,25-,26+,27+,28+,29+/m1/s1
InChIKey
UDKVZXSAHWTGCN-MIOOGCPZSA-N
Synonyms
1,2-Dihydro-acetoxydehydroaustin B
CAS NA
PubChem CID 139588096
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: 558.6 ALogp: 1.0
HBD: 0 HBA: 11
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 141.0 Aromatic Rings: 6
Heavy Atoms: 40 QED Weighted: 0.281

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.446 MDCK Permeability: 0.00006730
Pgp-inhibitor: 0.256 Pgp-substrate: 0.049
Human Intestinal Absorption (HIA): 0.273 20% Bioavailability (F20%): 0.99
30% Bioavailability (F30%): 0.92

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.558 Plasma Protein Binding (PPB): 54.35%
Volume Distribution (VD): 0.977 Fu: 53.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.967
CYP2C19-inhibitor: 0.058 CYP2C19-substrate: 0.515
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.008
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.03
CYP3A4-inhibitor: 0.453 CYP3A4-substrate: 0.846

ADMET: Excretion

Clearance (CL): 1.94 Half-life (T1/2): 0.074

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.942
Drug-inuced Liver Injury (DILI): 0.973 AMES Toxicity: 0.997
Rat Oral Acute Toxicity: 0.893 Maximum Recommended Daily Dose: 0.034
Skin Sensitization: 0.765 Carcinogencity: 0.979
Eye Corrosion: 0.959 Eye Irritation: 0.207
Respiratory Toxicity: 0.849
*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
ENC004311 0.829 D0H2MO 0.264
ENC005316 0.767 D0KR9U 0.240
ENC003159 0.767 D03ZZK 0.227
ENC003179 0.767 D0Q4SD 0.226
ENC006041 0.679 D0G7KJ 0.221
ENC004811 0.646 D08BDT 0.221
ENC004812 0.646 D0X4RS 0.209
ENC005315 0.632 D06IGU 0.207
ENC003309 0.603 D0EP0C 0.206
ENC004810 0.574 D0X7XG 0.206
*Note: the compound similarity was calculated by RDKIT.