Natural Product: ENC002184

NPs Basic Information

Download MOL File
Name
aigialomycin D
Molecular Formula C18H22O6
IUPAC Name*
(4S,6E,8R,9S,12E)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
SMILES
C[C@H]1C/C=C/[C@H]([C@H](CC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1)O)O
InChI
InChI=1S/C18H22O6/c1-11-5-4-8-15(21)14(20)7-3-2-6-12-9-13(19)10-16(22)17(12)18(23)24-11/h2,4,6,8-11,14-15,19-22H,3,5,7H2,1H3/b6-2+,8-4+/t11-,14-,15+/m0/s1
InChIKey
NHAQNKDEUQPSIX-DXOCLGOBSA-N
Synonyms
aigialomycin D; CHEMBL1173442; SCHEMBL669023; (4S,6E,8R,9S,12E)-8,9,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaen-2-one
CAS NA
PubChem CID 11724428
ChEMBL ID CHEMBL1173442
*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: 334.4 ALogp: 2.9
HBD: 4 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 2
Heavy Atoms: 24 QED Weighted: 0.429

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.046 MDCK Permeability: 0.00001830
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.068 20% Bioavailability (F20%): 0.775
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.275 Plasma Protein Binding (PPB): 98.07%
Volume Distribution (VD): 1.002 Fu: 2.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.463 CYP1A2-substrate: 0.075
CYP2C19-inhibitor: 0.042 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.043 CYP2C9-substrate: 0.951
CYP2D6-inhibitor: 0.801 CYP2D6-substrate: 0.277
CYP3A4-inhibitor: 0.375 CYP3A4-substrate: 0.06

ADMET: Excretion

Clearance (CL): 8.47 Half-life (T1/2): 0.88

ADMET: Toxicity

hERG Blockers: 0.02 Human Hepatotoxicity (H-HT): 0.152
Drug-inuced Liver Injury (DILI): 0.093 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.952
Skin Sensitization: 0.71 Carcinogencity: 0.735
Eye Corrosion: 0.004 Eye Irritation: 0.15
Respiratory Toxicity: 0.674
*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
ENC001570 0.529 D07MGA 0.309
ENC002425 0.453 D04AIT 0.265
ENC004730 0.435 D0AZ8C 0.262
ENC002701 0.425 D0K8KX 0.248
ENC003140 0.425 D0WE3O 0.235
ENC005419 0.425 D0Z1FX 0.225
ENC002286 0.425 D0I9HF 0.219
ENC002287 0.425 D0R6BI 0.214
ENC003870 0.425 D04JHN 0.212
ENC005643 0.425 D0KN2M 0.210
*Note: the compound similarity was calculated by RDKIT.