Natural Product: ENC005315

NPs Basic Information

Download MOL File
Name
Hydroxydehydroaustin
Molecular Formula C27H30O10
IUPAC Name*
(3-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'-pyran]-8-yl)acetate
SMILES
C=C1C2(C=CC(=O)OC2(C)C)CC(O)C2(C)C13OC14C(=O)OC(C)(C(=C)C12C(=O)OC4C)C3OC(C)=O
InChI
InChI=1S/C27H30O10/c1-12-22(7)18(34-15(4)28)26-13(2)24(10-9-17(30)35-21(24,5)6)11-16(29)23(26,8)25(12)19(31)33-14(3)27(25,37-26)20(32)36-22/h9-10,14,16,18,29H,1-2,11H2,3-8H3/t14-,16?,18?,22+,23?,24+,25?,26+,27-/m0/s1
InChIKey
RPVGSSWTJOSAQC-IBLFXESNSA-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: Tetracarboxylic acids and
          • Direct Parent: Tetracarboxylic 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: 514.53 ALogp: 1.4
HBD: 1 HBA: 10
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 134.7 Aromatic Rings: 6
Heavy Atoms: 37 QED Weighted: 0.314

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.315 MDCK Permeability: 0.00002920
Pgp-inhibitor: 0.939 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.929 20% Bioavailability (F20%): 0.997
30% Bioavailability (F30%): 0.968

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.117 Plasma Protein Binding (PPB): 56.21%
Volume Distribution (VD): 1.165 Fu: 44.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.966
CYP2C19-inhibitor: 0.026 CYP2C19-substrate: 0.792
CYP2C9-inhibitor: 0.028 CYP2C9-substrate: 0.021
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.034
CYP3A4-inhibitor: 0.484 CYP3A4-substrate: 0.928

ADMET: Excretion

Clearance (CL): 1.644 Half-life (T1/2): 0.009

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.466
Drug-inuced Liver Injury (DILI): 0.933 AMES Toxicity: 0.951
Rat Oral Acute Toxicity: 0.956 Maximum Recommended Daily Dose: 0.216
Skin Sensitization: 0.014 Carcinogencity: 0.973
Eye Corrosion: 0.003 Eye Irritation: 0.26
Respiratory Toxicity: 0.873
*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 0.821 D03ZZK 0.263
ENC005316 0.821 D0KR9U 0.251
ENC003179 0.821 D0H2MO 0.237
ENC003309 0.796 D02QJH 0.235
ENC006041 0.767 D0G7KJ 0.232
ENC002849 0.676 D02JNM 0.224
ENC004311 0.648 D09WYX 0.224
ENC006040 0.642 D0P0HT 0.223
ENC003776 0.632 D06XHC 0.222
ENC002577 0.569 D0F7NQ 0.218
*Note: the compound similarity was calculated by RDKIT.