Natural Product: ENC004061

NPs Basic Information

Download MOL File
Name
Sporochartine F
Molecular Formula C27H40O9
IUPAC Name*
methyl (2S)-2-[[(3S,3aS,6R,6aR)-6-hexyl-2,4-dioxo-3,3a,6,6a-tetrahydrofuro[2,3-c]furan-3-yl]methyl]-2-[(1R)-1-hydroxyheptyl]-4-methyl-5-oxofuran-3-carboxylate
SMILES
CCCCCC[C@@H]1[C@H]2[C@H]([C@@H](C(=O)O2)C[C@]3(C(=C(C(=O)O3)C)C(=O)OC)[C@@H](CCCCCC)O)C(=O)O1
InChI
InChI=1S/C27H40O9/c1-5-7-9-11-13-18-22-20(25(31)34-18)17(24(30)35-22)15-27(19(28)14-12-10-8-6-2)21(26(32)33-4)16(3)23(29)36-27/h17-20,22,28H,5-15H2,1-4H3/t17-,18+,19+,20-,22-,27+/m0/s1
InChIKey
CPYDOXWTPKFFRN-KYZFODTRSA-N
Synonyms
Sporochartine F
CAS NA
PubChem CID 146682713
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: 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: 508.6 ALogp: 4.9
HBD: 1 HBA: 9
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 125.0 Aromatic Rings: 3
Heavy Atoms: 36 QED Weighted: 0.208

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.182 MDCK Permeability: 0.00004400
Pgp-inhibitor: 0.578 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.035
30% Bioavailability (F30%): 0.516

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.132 Plasma Protein Binding (PPB): 98.62%
Volume Distribution (VD): 2.391 Fu: 3.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.092 CYP1A2-substrate: 0.764
CYP2C19-inhibitor: 0.754 CYP2C19-substrate: 0.813
CYP2C9-inhibitor: 0.931 CYP2C9-substrate: 0.792
CYP2D6-inhibitor: 0.335 CYP2D6-substrate: 0.093
CYP3A4-inhibitor: 0.756 CYP3A4-substrate: 0.156

ADMET: Excretion

Clearance (CL): 6.005 Half-life (T1/2): 0.221

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.615
Drug-inuced Liver Injury (DILI): 0.521 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.888 Maximum Recommended Daily Dose: 0.945
Skin Sensitization: 0.492 Carcinogencity: 0.192
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.954
*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
ENC003631 0.345 D0T9TJ 0.368
ENC002397 0.339 D0I4DQ 0.313
ENC001502 0.327 D09ANG 0.291
ENC002551 0.320 D0MM8N 0.269
ENC000972 0.319 D0XN8C 0.264
ENC001313 0.307 D0H2YX 0.255
ENC003058 0.306 D03ZJE 0.254
ENC000483 0.306 D00CTS 0.254
ENC001235 0.306 D0ZI4H 0.254
ENC001377 0.303 D00MLW 0.253
*Note: the compound similarity was calculated by RDKIT.