NPs Basic Information

Name
Musaolide F
Molecular Formula C8H10O4
IUPAC Name*
3-acetyl-4-(methoxymethyl)-2H-furan-5-one
SMILES
COCC1=C(C(C)=O)COC1=O
InChI
InChI=1S/C8H10O4/c1-5(9)6-4-12-8(10)7(6)3-11-2/h3-4H2,1-2H3
InChIKey
UZQHCJJDRDTCGW-UHFFFAOYSA-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: Organoheterocyclic compou
      • Class: Dihydrofurans
        • Subclass: Furanones
          • Direct Parent: Butenolides

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: 170.16 ALogp: 0.1
HBD: 0 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 52.6 Aromatic Rings: 1
Heavy Atoms: 12 QED Weighted: 0.578

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.678 MDCK Permeability: 0.00001040
Pgp-inhibitor: 0.002 Pgp-substrate: 0.008
Human Intestinal Absorption (HIA): 0.023 20% Bioavailability (F20%): 0.017
30% Bioavailability (F30%): 0.27

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.608 Plasma Protein Binding (PPB): 70.05%
Volume Distribution (VD): 0.862 Fu: 59.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.28 CYP1A2-substrate: 0.58
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.06
CYP2C9-inhibitor: 0.028 CYP2C9-substrate: 0.194
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.314
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.198

ADMET: Excretion

Clearance (CL): 8.682 Half-life (T1/2): 0.894

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.186
Drug-inuced Liver Injury (DILI): 0.527 AMES Toxicity: 0.252
Rat Oral Acute Toxicity: 0.932 Maximum Recommended Daily Dose: 0.023
Skin Sensitization: 0.41 Carcinogencity: 0.95
Eye Corrosion: 0.03 Eye Irritation: 0.148
Respiratory Toxicity: 0.867
*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
ENC004512 0.431 D04FBR 0.202
ENC004513 0.407 D0W6CA 0.185
ENC003654 0.400 D02DPU 0.185
ENC004509 0.400 D0Q4XQ 0.184
ENC003204 0.346 D0ZK8H 0.182
ENC005499 0.341 D07UXP 0.181
ENC003726 0.333 D0AN7B 0.176
ENC003607 0.314 D05CKR 0.176
ENC004568 0.306 D09JBP 0.176
ENC005910 0.288 D01ZEC 0.175
*Note: the compound similarity was calculated by RDKIT.