Natural Product: ENC002098

NPs Basic Information

Download MOL File
Name
Cladospolide A
Molecular Formula C12H20O4
IUPAC Name*
(3E,5R,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one
SMILES
C[C@@H]1CCCCC[C@@H]([C@@H](/C=C/C(=O)O1)O)O
InChI
InChI=1S/C12H20O4/c1-9-5-3-2-4-6-10(13)11(14)7-8-12(15)16-9/h7-11,13-14H,2-6H2,1H3/b8-7+/t9-,10+,11-/m1/s1
InChIKey
PLHJPQNLCWFPFY-OUZGJDHNSA-N
Synonyms
Cladospolide A; (-)-Cladospolide A; 77663-54-8; 73G9U1L1XD; (3E,5R,6S,12R)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one; UNII-73G9U1L1XD; 5-EPI-CLADOSPOLIDE C; (3E,5R,6S,12R)-5,6-Dihydroxy-12-methyloxacyclododec-3-en-2-one; CLADOSPOLIDE A, (-)-; Oxacyclododec-3-en-2-one, 5,6-dihydroxy-12-methyl-, (3E,5R,6S,12R)-; Q27896692; (4R,5S,11R,2E)-4,5-DIHYDROXY-2-DODECEN-11-OLIDE; OXACYCLODODEC-3-EN-2-ONE, 5,6-DIHYDROXY-12-METHYL-, (5R-(3E,5R*,6S*,12R*))-
CAS 77663-54-8
PubChem CID 11020642
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

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: 228.28 ALogp: 1.4
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 1
Heavy Atoms: 16 QED Weighted: 0.618

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.61 MDCK Permeability: 0.00005230
Pgp-inhibitor: 0.964 Pgp-substrate: 0.015
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.036
30% Bioavailability (F30%): 0.645

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.98 Plasma Protein Binding (PPB): 65.58%
Volume Distribution (VD): 0.355 Fu: 48.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.456
CYP2C19-inhibitor: 0.113 CYP2C19-substrate: 0.811
CYP2C9-inhibitor: 0.044 CYP2C9-substrate: 0.289
CYP2D6-inhibitor: 0.008 CYP2D6-substrate: 0.128
CYP3A4-inhibitor: 0.016 CYP3A4-substrate: 0.179

ADMET: Excretion

Clearance (CL): 10.903 Half-life (T1/2): 0.706

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.258
Drug-inuced Liver Injury (DILI): 0.405 AMES Toxicity: 0.947
Rat Oral Acute Toxicity: 0.078 Maximum Recommended Daily Dose: 0.471
Skin Sensitization: 0.925 Carcinogencity: 0.547
Eye Corrosion: 0.183 Eye Irritation: 0.913
Respiratory Toxicity: 0.565
*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
ENC002200 1.000 D07GRH 0.323
ENC004377 0.679 D04URO 0.273
ENC003404 0.679 D03DVJ 0.250
ENC004602 0.563 D08MRN 0.238
ENC004599 0.563 D0P6VV 0.234
ENC003186 0.521 D0N4PZ 0.230
ENC006036 0.521 D0Z1FX 0.226
ENC001414 0.516 D0D1SG 0.223
ENC003460 0.515 D07WFK 0.221
ENC003784 0.515 D0L9ZR 0.220
*Note: the compound similarity was calculated by RDKIT.