Natural Product: ENC001810

NPs Basic Information

Download MOL File
Name
Dihydroagarofuran
Molecular Formula C15H26O
IUPAC Name*
(2S,6R,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane
SMILES
C[C@H]1CCC[C@]2(C13C[C@H](CC2)C(O3)(C)C)C
InChI
InChI=1S/C15H26O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h11-12H,5-10H2,1-4H3/t11-,12-,14+,15?/m0/s1
InChIKey
HVAVUZLEYSAYGE-KFUGQBAVSA-N
Synonyms
Dihydroagarofuran; trans-Dihydroagarofuran; Deoxybaimuxino; .beta.-Dihydroagarofuran; .beta.-dihydro-agarofuran; Dihydro-.beta.-agarofuran; .beta.-Agarofuran, dihydro-; 2H-3,9a-Methano-1-benzoxepin, octahydro-2,2,5a,9-tetramethyl-; (2S,6R,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecane; (3R,5aS,9R,9aS)-2,2,5a,9-Tetramethyloctahydro-2H-3,9a-methanobenzo[b]oxepine; 2H-3,9a-Methano-1-benzoxepin, octahydro-2,2,5a,9-tetramethyl-, (3R,5aS,9R,9aS)-; 2H-3,9a-Methano-1-benzoxepin, octahydro-2,2,5a,9-tetramethyl-, [3R-(3.alpha.,5a.alpha.,9.alpha.,9a.alpha.)]-
CAS NA
PubChem CID 6427117
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: Agarofurans

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: 222.37 ALogp: 3.9
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 9.2 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.575

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.578 MDCK Permeability: 0.00001490
Pgp-inhibitor: 0.232 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.603
30% Bioavailability (F30%): 0.698

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.358 Plasma Protein Binding (PPB): 95.73%
Volume Distribution (VD): 1.814 Fu: 3.49%

ADMET: Metabolism

CYP1A2-inhibitor: 0.113 CYP1A2-substrate: 0.468
CYP2C19-inhibitor: 0.359 CYP2C19-substrate: 0.921
CYP2C9-inhibitor: 0.324 CYP2C9-substrate: 0.453
CYP2D6-inhibitor: 0.036 CYP2D6-substrate: 0.764
CYP3A4-inhibitor: 0.302 CYP3A4-substrate: 0.307

ADMET: Excretion

Clearance (CL): 9.135 Half-life (T1/2): 0.108

ADMET: Toxicity

hERG Blockers: 0.049 Human Hepatotoxicity (H-HT): 0.658
Drug-inuced Liver Injury (DILI): 0.049 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.718
Skin Sensitization: 0.532 Carcinogencity: 0.503
Eye Corrosion: 0.387 Eye Irritation: 0.878
Respiratory Toxicity: 0.956
*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
ENC003049 1.000 D0V8HA 0.288
ENC002337 0.544 D0H1QY 0.281
ENC002074 0.492 D0U3GL 0.280
ENC000085 0.451 D0L2LS 0.253
ENC005519 0.451 D0Z1XD 0.250
ENC001322 0.403 D0Q6NZ 0.250
ENC002262 0.381 D08QKJ 0.244
ENC001893 0.381 D0I2SD 0.244
ENC001172 0.381 D09NNA 0.234
ENC000592 0.379 D03XOC 0.233
*Note: the compound similarity was calculated by RDKIT.