Natural Product: ENC001878

NPs Basic Information

Download MOL File
Name
Prehelminthosporol
Molecular Formula C15H24O2
IUPAC Name*
1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-ol
SMILES
CC(C)C1CCC2(C3C1C(C2=C)C(OC3)O)C
InChI
InChI=1S/C15H24O2/c1-8(2)10-5-6-15(4)9(3)12-13(10)11(15)7-17-14(12)16/h8,10-14,16H,3,5-7H2,1-2,4H3
InChIKey
RVFULFDTCDRKNZ-UHFFFAOYSA-N
Synonyms
Prehelminthosporol; 1619-13-2; 1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-ol; Octahydro-8-methyl-9-methylene-5-isopropyl-4,8-methano-1H-2-benzopyran-3-ol; SCHEMBL9823994; DTXSID80936611; 4,8-Methano-1H-2-benzopyran-3-ol, octahydro-8-methyl-9-methylene-5-(1-methylethyl)-; 1-methyl-2-methylidene-9-(propan-2-yl)-5-oxatricyclo[5.4.0.0?,?]undecan-4-ol; 8-Methyl-9-methylidene-5-(propan-2-yl)octahydro-1H-4,8-methano-2-benzopyran-3-ol
CAS 1619-13-2
PubChem CID 6451296
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: 236.35 ALogp: 3.2
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 29.5 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.705

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.585 MDCK Permeability: 0.00002920
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.88 Plasma Protein Binding (PPB): 78.99%
Volume Distribution (VD): 1.401 Fu: 19.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.026 CYP1A2-substrate: 0.643
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.936
CYP2C9-inhibitor: 0.051 CYP2C9-substrate: 0.072
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.32
CYP3A4-inhibitor: 0.047 CYP3A4-substrate: 0.453

ADMET: Excretion

Clearance (CL): 8.821 Half-life (T1/2): 0.073

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.256
Drug-inuced Liver Injury (DILI): 0.047 AMES Toxicity: 0.03
Rat Oral Acute Toxicity: 0.616 Maximum Recommended Daily Dose: 0.424
Skin Sensitization: 0.046 Carcinogencity: 0.089
Eye Corrosion: 0.003 Eye Irritation: 0.02
Respiratory Toxicity: 0.771
*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
ENC005456 0.727 D04CSZ 0.316
ENC001293 0.607 D0N6FH 0.244
ENC004835 0.586 D0B4RU 0.236
ENC002277 0.586 D0Y7LD 0.229
ENC000976 0.485 D0K0EK 0.221
ENC003488 0.468 D0S3WH 0.214
ENC002553 0.450 D04SFH 0.213
ENC005457 0.412 D04VIS 0.213
ENC001140 0.403 D0G5CF 0.208
ENC000535 0.403 D08SVH 0.208
*Note: the compound similarity was calculated by RDKIT.