NPs Basic Information

Name
Pandangolide 1a
Molecular Formula C12H20O5
IUPAC Name*
(4S,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-GUBZILKMSA-N
Synonyms
Pandangolide 1a; (4S,6S,12S)-4,6-dihydroxy-12-methyloxacyclododecane-2,5-dione; CHEBI:59875; Q27126931; (4S,6S,12S)-4,6-dihydroxy-12-methyl-oxacyclododecane-2,5-dione
CAS NA
PubChem CID 11687387
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: 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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002164 1.000 D07GRH 0.294
ENC002063 0.661 D04URO 0.284
ENC002048 0.586 D0N4PZ 0.257
ENC002735 0.524 D0P6VV 0.244
ENC001414 0.524 D03DVJ 0.242
ENC002098 0.500 D0L9ZR 0.228
ENC004419 0.500 D0C7JF 0.227
ENC002200 0.500 D0G6AB 0.227
ENC003404 0.477 D04VIS 0.226
ENC004377 0.477 D04JPJ 0.222
*Note: the compound similarity was calculated by RDKIT.