Natural Product: ENC002063

NPs Basic Information

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Name
Pandangolide 2
Molecular Formula C14H22O6S
IUPAC Name*
2-[(6-hydroxy-12-methyl-2,5-dioxo-oxacyclododec-4-yl)sulfanyl]acetic acid
SMILES
CC1CCCCCC(C(=O)C(CC(=O)O1)SCC(=O)O)O
InChI
InChI=1S/C14H22O6S/c1-9-5-3-2-4-6-10(15)14(19)11(7-13(18)20-9)21-8-12(16)17/h9-11,15H,2-8H2,1H3,(H,16,17)
InChIKey
VVKPWHINRBQMFJ-UHFFFAOYSA-N
Synonyms
Pandangolide 2
CAS NA
PubChem CID 10781825
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: 318.39 ALogp: 1.7
HBD: 2 HBA: 7
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 126.0 Aromatic Rings: 1
Heavy Atoms: 21 QED Weighted: 0.766

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.565 MDCK Permeability: 0.00000553
Pgp-inhibitor: 0.032 Pgp-substrate: 0.005
Human Intestinal Absorption (HIA): 0.211 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.974

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.056 Plasma Protein Binding (PPB): 73.51%
Volume Distribution (VD): 0.228 Fu: 20.80%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.23
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.331
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.941
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.161
CYP3A4-inhibitor: 0.01 CYP3A4-substrate: 0.119

ADMET: Excretion

Clearance (CL): 9.452 Half-life (T1/2): 0.89

ADMET: Toxicity

hERG Blockers: 0.012 Human Hepatotoxicity (H-HT): 0.227
Drug-inuced Liver Injury (DILI): 0.899 AMES Toxicity: 0.569
Rat Oral Acute Toxicity: 0.053 Maximum Recommended Daily Dose: 0.467
Skin Sensitization: 0.82 Carcinogencity: 0.545
Eye Corrosion: 0.016 Eye Irritation: 0.382
Respiratory Toxicity: 0.448
*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.