Natural Product: ENC003989

NPs Basic Information

Download MOL File
Name
(3R,4S,7S,8S,10R,12S,13R,14S,21R,28S)-4-ethenyl-21-hydroxy-4,6,8,10,12-pentamethyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione
Molecular Formula C32H39NO5
IUPAC Name*
(3R,4S,7S,8S,10R,12S,13R,14S,21R,28S)-4-ethenyl-21-hydroxy-4,6,8,10,12-pentamethyl-15,23-dioxa-25-azaheptacyclo[19.2.2.216,19.13,7.01,22.08,13.014,28]octacosa-5,16(27),17,19(26)-tetraene-2,24-dione
SMILES
C[C@@H]1C[C@@H]([C@H]2[C@@H]3[C@H]4[C@H]([C@@]2(C1)C)C(=C[C@]([C@@H]4C(=O)C56C(O5)[C@](CC7=CC=C(O3)C=C7)(NC6=O)O)(C)C=C)C)C
InChI
InChI=1S/C32H39NO5/c1-7-29(5)14-18(4)22-21-24(29)26(34)32-27(38-32)31(36,33-28(32)35)15-19-8-10-20(11-9-19)37-25(21)23-17(3)12-16(2)13-30(22,23)6/h7-11,14,16-17,21-25,27,36H,1,12-13,15H2,2-6H3,(H,33,35)/t16-,17+,21+,22-,23+,24+,25+,27?,29+,30+,31-,32?/m1/s1
InChIKey
RBSWEDAZIYCYBW-HRSKXZGFSA-N
Synonyms
GKK1032C
CAS NA
PubChem CID 145720691
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Eicosanoids
          • Direct Parent: Prostaglandins and relate

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: 517.7 ALogp: 5.3
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 88.2 Aromatic Rings: 8
Heavy Atoms: 38 QED Weighted: 0.318

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.265 MDCK Permeability: 0.00002200
Pgp-inhibitor: 0.983 Pgp-substrate: 0.441
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.127

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.882 Plasma Protein Binding (PPB): 92.59%
Volume Distribution (VD): 1.99 Fu: 5.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.044 CYP1A2-substrate: 0.803
CYP2C19-inhibitor: 0.677 CYP2C19-substrate: 0.834
CYP2C9-inhibitor: 0.524 CYP2C9-substrate: 0.023
CYP2D6-inhibitor: 0.236 CYP2D6-substrate: 0.058
CYP3A4-inhibitor: 0.984 CYP3A4-substrate: 0.884

ADMET: Excretion

Clearance (CL): 11.74 Half-life (T1/2): 0.306

ADMET: Toxicity

hERG Blockers: 0.095 Human Hepatotoxicity (H-HT): 0.412
Drug-inuced Liver Injury (DILI): 0.852 AMES Toxicity: 0.144
Rat Oral Acute Toxicity: 0.93 Maximum Recommended Daily Dose: 0.952
Skin Sensitization: 0.169 Carcinogencity: 0.286
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.948
*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
ENC004853 0.739 D0W2EK 0.236
ENC003503 0.656 D0E9KA 0.230
ENC003851 0.654 D0KR9U 0.221
ENC004852 0.620 D0F1EX 0.216
ENC003137 0.602 D02JNM 0.214
ENC003606 0.600 D0I5DS 0.211
ENC005366 0.600 D0D2TN 0.211
ENC003349 0.589 D00GOS 0.208
ENC005320 0.564 D03IKT 0.208
ENC005767 0.561 D09WYX 0.206
*Note: the compound similarity was calculated by RDKIT.