Natural Product: ENC003488

NPs Basic Information

Download MOL File
Name
Dihydroprehelminthosporol
Molecular Formula C15H26O2
IUPAC Name*
[(1R,4R,5R,6R,8S)-8-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-6-bicyclo[3.2.1]octanyl]methanol
SMILES
CC(C)[C@H]1CC[C@@]2([C@H]([C@H]1[C@H](C2=C)CO)CO)C
InChI
InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15+/m1/s1
InChIKey
KFSUHYMYSGYWGI-FQKPHLNHSA-N
Synonyms
Dihydroprehelminthosporol; 118069-95-7; [(1R,4R,5R,6R,8S)-8-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-6-bicyclo[3.2.1]octanyl]methanol
CAS NA
PubChem CID 134715067
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: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 238.37 ALogp: 2.7
HBD: 2 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.741

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.423 MDCK Permeability: 0.00001040
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.008

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.97 Plasma Protein Binding (PPB): 80.50%
Volume Distribution (VD): 1.016 Fu: 20.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.172 CYP1A2-substrate: 0.271
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.865
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.071
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.117
CYP3A4-inhibitor: 0.061 CYP3A4-substrate: 0.561

ADMET: Excretion

Clearance (CL): 8.866 Half-life (T1/2): 0.652

ADMET: Toxicity

hERG Blockers: 0.041 Human Hepatotoxicity (H-HT): 0.222
Drug-inuced Liver Injury (DILI): 0.099 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.187 Maximum Recommended Daily Dose: 0.016
Skin Sensitization: 0.174 Carcinogencity: 0.074
Eye Corrosion: 0.444 Eye Irritation: 0.886
Respiratory Toxicity: 0.449
*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
ENC000976 0.492 D04CSZ 0.276
ENC001878 0.468 D08SVH 0.221
ENC002278 0.460 D04VIS 0.215
ENC001293 0.459 D05BTM 0.210
ENC001779 0.452 D0T2PL 0.210
ENC004835 0.444 D0Y7LD 0.208
ENC002277 0.444 D0K5WS 0.206
ENC003649 0.431 D02VPX 0.202
ENC005456 0.424 D02ZGI 0.198
ENC002553 0.410 D0G5CF 0.198
*Note: the compound similarity was calculated by RDKIT.