Natural Product: ENC003275

NPs Basic Information

Download MOL File
Name
7-chloro-3-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)methoxy]-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid
Molecular Formula C27H33ClO10
IUPAC Name*
7-chloro-3-[(7-formyl-6-hydroxy-1,4-dimethoxy-3-oxo-1H-2-benzofuran-5-yl)methoxy]-3,4a,8,8-tetramethyl-1a,2,4,5,6,7-hexahydronaphtho[4,4a-b]oxirene-4-carboxylic acid
SMILES
CC1(C(CCC2(C13C(O3)CC(C2C(=O)O)(C)OCC4=C(C(=C5C(OC(=O)C5=C4OC)OC)C=O)O)C)Cl)C
InChI
InChI=1S/C27H33ClO10/c1-24(2)14(28)7-8-25(3)20(21(31)32)26(4,9-15-27(24,25)38-15)36-11-13-18(30)12(10-29)16-17(19(13)34-5)22(33)37-23(16)35-6/h10,14-15,20,23,30H,7-9,11H2,1-6H3,(H,31,32)
InChIKey
QCCLTKDRMPDYRK-UHFFFAOYSA-N
Synonyms
Pestalotiopen A
CAS NA
PubChem CID 102501043
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzofurans
        • Subclass: Benzofuranones
          • Direct Parent: Benzofuranones

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: 553.0 ALogp: 3.1
HBD: 2 HBA: 10
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 141.0 Aromatic Rings: 5
Heavy Atoms: 38 QED Weighted: 0.213

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.529 MDCK Permeability: 0.00000788
Pgp-inhibitor: 0.001 Pgp-substrate: 0.022
Human Intestinal Absorption (HIA): 0.253 20% Bioavailability (F20%): 0.134
30% Bioavailability (F30%): 0.056

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.099 Plasma Protein Binding (PPB): 92.71%
Volume Distribution (VD): 1.192 Fu: 6.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.039 CYP1A2-substrate: 0.964
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.662
CYP2C9-inhibitor: 0.184 CYP2C9-substrate: 0.527
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.163
CYP3A4-inhibitor: 0.044 CYP3A4-substrate: 0.071

ADMET: Excretion

Clearance (CL): 7.016 Half-life (T1/2): 0.202

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.192
Drug-inuced Liver Injury (DILI): 0.954 AMES Toxicity: 0.294
Rat Oral Acute Toxicity: 0.93 Maximum Recommended Daily Dose: 0.046
Skin Sensitization: 0.355 Carcinogencity: 0.788
Eye Corrosion: 0.003 Eye Irritation: 0.43
Respiratory Toxicity: 0.87
*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
ENC003276 0.681 D06IIB 0.248
ENC002424 0.439 D02JNM 0.243
ENC004367 0.313 D0Y2YP 0.240
ENC005911 0.313 D03ZZK 0.233
ENC005912 0.313 D0Q4SD 0.232
ENC004661 0.308 D0H2MO 0.231
ENC002386 0.298 D02QJH 0.229
ENC003163 0.281 D0Q0PR 0.221
ENC005965 0.281 D04FBR 0.219
ENC003138 0.279 D09WYX 0.218
*Note: the compound similarity was calculated by RDKIT.