Natural Product: ENC003276

NPs Basic Information

Download MOL File
Name
7-chloro-3-[[6-hydroxy-1,4-dimethoxy-7-[4-(2-methoxy-2-oxoethyl)-6-methyl-1,3-dioxan-2-yl]-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 C34H45ClO13
IUPAC Name*
7-chloro-3-[[6-hydroxy-1,4-dimethoxy-7-[4-(2-methoxy-2-oxoethyl)-6-methyl-1,3-dioxan-2-yl]-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
CC1CC(OC(O1)C2=C3C(OC(=O)C3=C(C(=C2O)COC4(CC5C6(O5)C(C(CCC6(C4C(=O)O)C)Cl)(C)C)C)OC)OC)CC(=O)OC
InChI
InChI=1S/C34H45ClO13/c1-15-11-16(12-20(36)41-6)46-30(45-15)22-21-23(28(40)47-29(21)43-8)25(42-7)17(24(22)37)14-44-33(5)13-19-34(48-19)31(2,3)18(35)9-10-32(34,4)26(33)27(38)39/h15-16,18-19,26,29-30,37H,9-14H2,1-8H3,(H,38,39)
InChIKey
GRTLMVCOFHTXMV-UHFFFAOYSA-N
Synonyms
Pestalotiopen B
CAS NA
PubChem CID 102501044
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: 697.2 ALogp: 3.2
HBD: 2 HBA: 13
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 169.0 Aromatic Rings: 6
Heavy Atoms: 48 QED Weighted: 0.194

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.481 MDCK Permeability: 0.00000865
Pgp-inhibitor: 0.121 Pgp-substrate: 0.094
Human Intestinal Absorption (HIA): 0.057 20% Bioavailability (F20%): 0.018
30% Bioavailability (F30%): 0.084

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.134 Plasma Protein Binding (PPB): 88.28%
Volume Distribution (VD): 0.889 Fu: 8.31%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.965
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.9
CYP2C9-inhibitor: 0.105 CYP2C9-substrate: 0.329
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.17
CYP3A4-inhibitor: 0.063 CYP3A4-substrate: 0.329

ADMET: Excretion

Clearance (CL): 8.293 Half-life (T1/2): 0.201

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.365
Drug-inuced Liver Injury (DILI): 0.974 AMES Toxicity: 0.281
Rat Oral Acute Toxicity: 0.979 Maximum Recommended Daily Dose: 0.383
Skin Sensitization: 0.135 Carcinogencity: 0.829
Eye Corrosion: 0.003 Eye Irritation: 0.073
Respiratory Toxicity: 0.883
*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
ENC003275 0.681 D0X7XG 0.238
ENC002424 0.348 D04JMQ 0.233
ENC002386 0.280 D0Z1ZM 0.231
ENC003564 0.274 D0Y2YP 0.230
ENC003138 0.271 D01UBX 0.230
ENC002012 0.269 D0H2MO 0.230
ENC004115 0.266 D0E4SI 0.228
ENC001949 0.259 D02JNM 0.225
ENC003163 0.258 D03ZZK 0.224
ENC005965 0.258 D02YIZ 0.223
*Note: the compound similarity was calculated by RDKIT.