Natural Product: ENC002164

NPs Basic Information

Download MOL File
Name
Pandangolide 1
Molecular Formula C12H20O5
IUPAC Name*
(4R,6S,12S)-4,6-dihydroxy-12-methyl-oxacyclododecane-2,5-dione
SMILES
C[C@H]1CCCCC[C@@H](C(=O)[C@@H](CC(=O)O1)O)O
InChI
InChI=1S/C12H20O5/c1-8-5-3-2-4-6-9(13)12(16)10(14)7-11(15)17-8/h8-10,13-14H,2-7H2,1H3/t8-,9-,10+/m0/s1
InChIKey
LSLSZASQWJAEHT-LPEHRKFASA-N
Synonyms
Pandangolide 1; (4R,6S,12S)-4,6-dihydroxy-12-methyloxacyclododecane-2,5-dione; CHEBI:59873; Q27126930; (4R,6S,12S)-4,6-dihydroxy-12-methyl-oxacyclododecane-2,5-dione
CAS NA
PubChem CID 11557800
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 IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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NPs Physi-Chem Properties

Molecular Weight: 244.28 ALogp: 0.8
HBD: 2 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 83.8 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.62

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.802 MDCK Permeability: 0.00009540
Pgp-inhibitor: 0.242 Pgp-substrate: 0.085
Human Intestinal Absorption (HIA): 0.063 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.894

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.383 Plasma Protein Binding (PPB): 30.01%
Volume Distribution (VD): 0.348 Fu: 64.43%

ADMET: Metabolism

CYP1A2-inhibitor: 0.014 CYP1A2-substrate: 0.167
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.554
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.321
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.128
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.161

ADMET: Excretion

Clearance (CL): 7.339 Half-life (T1/2): 0.73

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.337
Drug-inuced Liver Injury (DILI): 0.301 AMES Toxicity: 0.9
Rat Oral Acute Toxicity: 0.106 Maximum Recommended Daily Dose: 0.7
Skin Sensitization: 0.629 Carcinogencity: 0.101
Eye Corrosion: 0.033 Eye Irritation: 0.688
Respiratory Toxicity: 0.7
*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.