Natural Product: ENC006040

NPs Basic Information

Download MOL File
Name
ustusaustin A
Molecular Formula C33H32O12
IUPAC Name*
(8-acetyloxy-2,2',2',9,13-pentamethyl-6-methylidene-6',10,12,15-tetraoxospiro[11,14,16-trioxapentacyclo[7.4.3.17,13.01,10.02,7]heptadecane-5,3'-pyran]-3-yl)benzoate
SMILES
C=C1C2(C=CC(=O)OC2(C)C)CC(OC(=O)c2ccccc2)C2(C)C13OC14C(=O)OC(C)(C(=O)C12C(=O)OC4C)C3OC(C)=O
InChI
InChI=1S/C33H32O12/c1-16-30(14-13-21(35)43-27(30,4)5)15-20(42-22(36)19-11-9-8-10-12-19)29(7)31-23(37)28(6)24(41-18(3)34)32(16,29)45-33(31,26(39)44-28)17(2)40-25(31)38/h8-14,17,20,24H,1,15H2,2-7H3/t17-,20-,24-,28+,29-,30+,31+,32+,33-/m0/s1
InChIKey
DGWWXOOMSZIHEU-IKZGURBHSA-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: 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: 620.61 ALogp: 2.3
HBD: 0 HBA: 12
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 157.8 Aromatic Rings: 7
Heavy Atoms: 45 QED Weighted: 0.211

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.234 MDCK Permeability: 0.00002750
Pgp-inhibitor: 0.999 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.388 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.98

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.324 Plasma Protein Binding (PPB): 75.65%
Volume Distribution (VD): 1.512 Fu: 20.01%

ADMET: Metabolism

CYP1A2-inhibitor: 0.004 CYP1A2-substrate: 0.916
CYP2C19-inhibitor: 0.194 CYP2C19-substrate: 0.788
CYP2C9-inhibitor: 0.358 CYP2C9-substrate: 0.029
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.031
CYP3A4-inhibitor: 0.871 CYP3A4-substrate: 0.935

ADMET: Excretion

Clearance (CL): 3.454 Half-life (T1/2): 0.008

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.269
Drug-inuced Liver Injury (DILI): 0.975 AMES Toxicity: 0.965
Rat Oral Acute Toxicity: 0.986 Maximum Recommended Daily Dose: 0.15
Skin Sensitization: 0.018 Carcinogencity: 0.959
Eye Corrosion: 0.003 Eye Irritation: 0.456
Respiratory Toxicity: 0.523
*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
ENC003179 0.714 D06CWH 0.285
ENC003159 0.714 D0O5WP 0.280
ENC005316 0.714 D0C4RB 0.279
ENC006041 0.674 D02HSB 0.278
ENC005315 0.642 D04XPW 0.235
ENC003309 0.591 D00OAY 0.234
ENC003776 0.551 D0OG8A 0.233
ENC004311 0.544 D03ZZK 0.227
ENC002849 0.489 D0W7RJ 0.226
ENC002577 0.466 D04ZAH 0.222
*Note: the compound similarity was calculated by RDKIT.