NPs Basic Information

Name
Tremulenolide D
Molecular Formula C15H22O2
IUPAC Name*
(6R,6aR,9aS)-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
SMILES
C[C@@H]1CCC2=C(COC2=O)[C@@H]3[C@@H]1CC(C3)(C)C
InChI
InChI=1S/C15H22O2/c1-9-4-5-10-13(8-17-14(10)16)12-7-15(2,3)6-11(9)12/h9,11-12H,4-8H2,1-3H3/t9-,11-,12+/m1/s1
InChIKey
PNSDVYLOAYHPKJ-JLLWLGSASA-N
Synonyms
Tremulenolide D
CAS NA
PubChem CID 139586167
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: Diterpenoids

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: 234.33 ALogp: 3.5
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 26.3 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.59

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.616 MDCK Permeability: 0.00002090
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.35 Plasma Protein Binding (PPB): 97.13%
Volume Distribution (VD): 3.203 Fu: 2.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.166 CYP1A2-substrate: 0.87
CYP2C19-inhibitor: 0.101 CYP2C19-substrate: 0.774
CYP2C9-inhibitor: 0.304 CYP2C9-substrate: 0.945
CYP2D6-inhibitor: 0.074 CYP2D6-substrate: 0.856
CYP3A4-inhibitor: 0.064 CYP3A4-substrate: 0.238

ADMET: Excretion

Clearance (CL): 10.406 Half-life (T1/2): 0.363

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.388
Drug-inuced Liver Injury (DILI): 0.178 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.817 Maximum Recommended Daily Dose: 0.607
Skin Sensitization: 0.301 Carcinogencity: 0.301
Eye Corrosion: 0.004 Eye Irritation: 0.024
Respiratory Toxicity: 0.917
*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
ENC004579 0.516 D0G6AB 0.267
ENC004581 0.516 D0W3OS 0.261
ENC004574 0.516 D0C7JF 0.253
ENC004578 0.516 D0F2AK 0.253
ENC004582 0.516 D04VIS 0.250
ENC004577 0.516 D04SFH 0.250
ENC004585 0.516 D04ATM 0.247
ENC004575 0.516 D0G8BV 0.247
ENC004583 0.516 D0K7LU 0.247
ENC004584 0.516 D0A2AJ 0.244
*Note: the compound similarity was calculated by RDKIT.