Natural Product: ENC002554

NPs Basic Information

Download MOL File
Name
(1R,2R,5R,8R,9S,10R,11R,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
Molecular Formula C19H21O5-
IUPAC Name*
(1R,2R,5R,8R,9S,10R,11R,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
SMILES
C[C@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@H](C4)C(=C)C5)C(=O)[O-])OC2=O)O
InChI
InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/p-1/t10-,11-,12+,13-,14-,17+,18+,19-/m1/s1
InChIKey
SEEGHKWOBVVBTQ-UKJRIFTCSA-M
Synonyms
GA7
CAS NA
PubChem CID 25244338
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: Diterpenoids
          • Direct Parent: C19-gibberellin 6-carboxy

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: 329.4 ALogp: 2.3
HBD: 1 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 86.7 Aromatic Rings: 5
Heavy Atoms: 24 QED Weighted: 0.572

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.58 MDCK Permeability: 0.00001550
Pgp-inhibitor: 0 Pgp-substrate: 0.082
Human Intestinal Absorption (HIA): 0.061 20% Bioavailability (F20%): 0.522
30% Bioavailability (F30%): 0.045

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.29 Plasma Protein Binding (PPB): 64.28%
Volume Distribution (VD): 0.236 Fu: 27.62%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.235
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.418
CYP2C9-inhibitor: 0.007 CYP2C9-substrate: 0.168
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.14
CYP3A4-inhibitor: 0.123 CYP3A4-substrate: 0.084

ADMET: Excretion

Clearance (CL): 2.982 Half-life (T1/2): 0.826

ADMET: Toxicity

hERG Blockers: 0.421 Human Hepatotoxicity (H-HT): 0.97
Drug-inuced Liver Injury (DILI): 0.787 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.965 Maximum Recommended Daily Dose: 0.98
Skin Sensitization: 0.251 Carcinogencity: 0.046
Eye Corrosion: 0.004 Eye Irritation: 0.025
Respiratory Toxicity: 0.961
*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
ENC002558 0.634 D0CZ1Q 0.264
ENC000143 0.576 D0D1SG 0.257
ENC002555 0.566 D08PIQ 0.252
ENC000794 0.553 D0D2TN 0.252
ENC002556 0.472 D0V9DZ 0.252
ENC002559 0.457 D06AEO 0.245
ENC002542 0.441 D02JNM 0.244
ENC002541 0.375 D0P0HT 0.243
ENC003145 0.271 D04SFH 0.241
ENC002850 0.265 D07DVK 0.237
*Note: the compound similarity was calculated by RDKIT.