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

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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

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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:

*Note: the compound similarity was calculated by RDKIT.