Natural Product: ENC002200

NPs Basic Information

Download MOL File
Name
Cladospolide B
Molecular Formula C12H20O4
IUPAC Name*
(3Z,5S,6S,12S)-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-/m0/s1
InChIKey
PLHJPQNLCWFPFY-VQPFVQDKSA-N
Synonyms
Cladospolide B; 3347TRN2RH; 96443-55-9; (3Z,5S,6S,12S)-5,6-dihydroxy-12-methyl-1-oxacyclododec-3-en-2-one; (?)-Cladospolide C; UNII-3347TRN2RH; CLADOSPOLIDE B, (+)-; Q27896645; (4S,5S,11S)-4,5,11-Trihydroxy-2-dodecenoic acid 1,11-lactone; (3Z,5S,6S,12S)-5,6-DIHYDROXY-12-METHYLOXACYCLODODEC-3-EN-2-ONE; Oxacyclododec-3-en-2-one, 5,6-dihydroxy-12-methyl-, (3Z,5R,6R,12S)-; OXACYCLODODEC-3-EN-2-ONE, 5,6-DIHYDROXY-12-METHYL-, (3Z,5S,6S,12S)-
CAS 96443-55-9
PubChem CID 11958189
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: -4.579 MDCK Permeability: 0.00004760
Pgp-inhibitor: 0.963 Pgp-substrate: 0.034
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.062

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.968 Plasma Protein Binding (PPB): 53.03%
Volume Distribution (VD): 0.336 Fu: 60.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.386
CYP2C19-inhibitor: 0.097 CYP2C19-substrate: 0.755
CYP2C9-inhibitor: 0.043 CYP2C9-substrate: 0.24
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.133
CYP3A4-inhibitor: 0.014 CYP3A4-substrate: 0.154

ADMET: Excretion

Clearance (CL): 11.092 Half-life (T1/2): 0.775

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.264
Drug-inuced Liver Injury (DILI): 0.304 AMES Toxicity: 0.959
Rat Oral Acute Toxicity: 0.077 Maximum Recommended Daily Dose: 0.346
Skin Sensitization: 0.925 Carcinogencity: 0.331
Eye Corrosion: 0.331 Eye Irritation: 0.949
Respiratory Toxicity: 0.655
*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
ENC002098 1.000 D07GRH 0.323
ENC003404 0.679 D04URO 0.273
ENC004377 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
ENC005098 0.515 D07WFK 0.221
ENC002215 0.515 D0L9ZR 0.220
*Note: the compound similarity was calculated by RDKIT.