Natural Product: ENC001081

NPs Basic Information

Download MOL File
Name
Iridomyrmecin
Molecular Formula C10H16O2
IUPAC Name*
(4S,4aS,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILES
C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C
InChI
InChI=1S/C10H16O2/c1-6-3-4-8-7(2)10(11)12-5-9(6)8/h6-9H,3-5H2,1-2H3/t6-,7-,8+,9+/m0/s1
InChIKey
LYEFRAMOOLOUKA-RBXMUDONSA-N
Synonyms
Iridomyrmecin; Iridomyrmexin; 485-43-8; (+)-Iridomyrmecin; Iridomirmecina; 9736R92EPU; (4S,4aS,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one; C09786; AC1L9CSW; UNII-9736R92EPU; NSC-10974; NSC 10974; IRIDOMYRMECIN [MI]; SureCN1649438; IRIDOMYRMECIN, (+)-; CHEBI:5967; SCHEMBL1649438; DTXSID40876125; CYCLOPENTA(C)PYRAN-3(1H)-ONE, HEXAHYDRO-4,7-DIMETHYL-, (4S-(4.ALPHA.,4A.BETA.,7.BETA.,7A.BETA.))-; Q2016116; .ALPHA.-(2-HYDROXYMETHYL-3-METHYLCYCLOPENTANE)PROPIONIC ACID .DELTA.-LACTONE; CYCLOPENTA(C)PYRAN-3(1H)-ONE, HEXAHYDRO-4,7-DIMETHYL-, (4S,4AS,7S,7AR)-; Cyclopenta(c)pyran-3(1H)-one, hexahydro-4,7-dimethyl-, (4S-(4alpha,4abeta,7beta,7abeta))-
CAS 485-43-8
PubChem CID 442427
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene lactones
          • Direct Parent: Terpene lactones

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: 168.23 ALogp: 2.6
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 2
Heavy Atoms: 12 QED Weighted: 0.519

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.501 MDCK Permeability: 0.00003650
Pgp-inhibitor: 0.005 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.943
30% Bioavailability (F30%): 0.983

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.648 Plasma Protein Binding (PPB): 45.72%
Volume Distribution (VD): 1.075 Fu: 52.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.846 CYP1A2-substrate: 0.649
CYP2C19-inhibitor: 0.174 CYP2C19-substrate: 0.866
CYP2C9-inhibitor: 0.049 CYP2C9-substrate: 0.121
CYP2D6-inhibitor: 0.014 CYP2D6-substrate: 0.251
CYP3A4-inhibitor: 0.179 CYP3A4-substrate: 0.48

ADMET: Excretion

Clearance (CL): 13.991 Half-life (T1/2): 0.4

ADMET: Toxicity

hERG Blockers: 0.127 Human Hepatotoxicity (H-HT): 0.226
Drug-inuced Liver Injury (DILI): 0.654 AMES Toxicity: 0.305
Rat Oral Acute Toxicity: 0.172 Maximum Recommended Daily Dose: 0.089
Skin Sensitization: 0.884 Carcinogencity: 0.644
Eye Corrosion: 0.889 Eye Irritation: 0.929
Respiratory Toxicity: 0.818
*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
ENC003248 0.356 D0S3WH 0.309
ENC004742 0.341 D0K7LU 0.262
ENC000791 0.326 D0U3GL 0.237
ENC005198 0.317 D0N6FH 0.219
ENC003480 0.308 D04CSZ 0.216
ENC002040 0.302 D04DJN 0.211
ENC001295 0.298 D06HLY 0.210
ENC002880 0.298 D0G6AB 0.203
ENC004835 0.295 D0Y5ZA 0.203
ENC002277 0.295 D04VIS 0.202
*Note: the compound similarity was calculated by RDKIT.