Natural Product: ENC000338

NPs Basic Information

Download MOL File
Name
Retene
Molecular Formula C18H18
IUPAC Name*
1-methyl-7-propan-2-ylphenanthrene
SMILES
CC1=C2C=CC3=C(C2=CC=C1)C=CC(=C3)C(C)C
InChI
InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3
InChIKey
NXLOLUFNDSBYTP-UHFFFAOYSA-N
Synonyms
RETENE; 483-65-8; 7-Isopropyl-1-methylphenanthrene; Reten; 1-Methyl-7-isopropylphenanthrene; Phenanthrene, 1-methyl-7-(1-methylethyl)-; 1-Methyl-7-(1-methylethyl)phenanthrene; Phenanthrene, 7-isopropyl-1-methyl-; 1-methyl-7-propan-2-ylphenanthrene; NSC 26317; 0W2D2E1P9Q; NCI-C55390; NSC-26317; CCRIS 3180; EINECS 207-597-9; UNII-0W2D2E1P9Q; AI3-00840; 1-methyl-7-(propan-2-yl)phenanthrene; RETENE [MI]; 1-methyl-7-isopropylphenathrene; DTXSID7058701; WLN: L B666J EY K1; Methyl-1-isopropyl-7-phenanthrene; NSC26317; ZINC1628335; Retene 10 microg/mL in Cyclohexane; MFCD00016358; DB-051547; FT-0632195; Q7316667
CAS 483-65-8
PubChem CID 10222
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: 234.3 ALogp: 6.5
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 3
Heavy Atoms: 18 QED Weighted: 0.477

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.711 MDCK Permeability: 0.00001320
Pgp-inhibitor: 0.431 Pgp-substrate: 0.078
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.888
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.415 Plasma Protein Binding (PPB): 98.29%
Volume Distribution (VD): 1.68 Fu: 0.93%

ADMET: Metabolism

CYP1A2-inhibitor: 0.919 CYP1A2-substrate: 0.641
CYP2C19-inhibitor: 0.611 CYP2C19-substrate: 0.334
CYP2C9-inhibitor: 0.468 CYP2C9-substrate: 0.873
CYP2D6-inhibitor: 0.774 CYP2D6-substrate: 0.927
CYP3A4-inhibitor: 0.391 CYP3A4-substrate: 0.375

ADMET: Excretion

Clearance (CL): 5.519 Half-life (T1/2): 0.056

ADMET: Toxicity

hERG Blockers: 0.082 Human Hepatotoxicity (H-HT): 0.047
Drug-inuced Liver Injury (DILI): 0.901 AMES Toxicity: 0.867
Rat Oral Acute Toxicity: 0.193 Maximum Recommended Daily Dose: 0.873
Skin Sensitization: 0.893 Carcinogencity: 0.844
Eye Corrosion: 0.097 Eye Irritation: 0.995
Respiratory Toxicity: 0.086
*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
ENC000098 0.438 D0J6WW 0.358
ENC000167 0.407 D0DJ1B 0.324
ENC000368 0.393 D0R2OA 0.321
ENC000347 0.379 D0EL2O 0.321
ENC000199 0.368 D0IT2X 0.316
ENC000365 0.322 D02NTO 0.310
ENC000891 0.318 D0H5LK 0.297
ENC000169 0.317 D04JEE 0.296
ENC000392 0.308 D0A1PX 0.295
ENC001388 0.307 D05FTJ 0.295
*Note: the compound similarity was calculated by RDKIT.