Natural Product: ENC001380

NPs Basic Information

Download MOL File
Name
2(3H)-Phenanthrenone, 4,4a,9,10-tetrahydro-4a-methyl-
Molecular Formula C15H16O
IUPAC Name*
4a-methyl-3,4,9,10-tetrahydrophenanthren-2-one
SMILES
CC12CCC(=O)C=C1CCC3=CC=CC=C23
InChI
InChI=1S/C15H16O/c1-15-9-8-13(16)10-12(15)7-6-11-4-2-3-5-14(11)15/h2-5,10H,6-9H2,1H3
InChIKey
FSPGJSRKHCJARC-UHFFFAOYSA-N
Synonyms
2(3H)-Phenanthrenone, 4,4a,9,10-tetrahydro-4a-methyl-; 6606-34-4; 2(3H)-Phenanthrone, 4,4a,9,10-tetrahydro-4a-methyl-; 4a-Methyl-4,4a,9,10-tetrahydro-2(3H)-phenanthrenone; ghl.PD_Mitscher_leg0.1301; 4a-methyl-4,4a,9,10-tetrahydro-2(3H)-phenanthrone; SCHEMBL7789528; DTXSID30345855; 4a-methyl-3,4,9,10-tetrahydro-phenanthren-2-one; 4,4a,9,10-Tetrahydro-4a-methyl-2(3H)-phenanthrenone; (+/-)-4a-methyl-4,4a,9,10-tetrahydro-2(3H)-phenanthrenone
CAS 6606-34-4
PubChem CID 607587
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenanthrenes and derivat
        • Subclass: Hydrophenanthrenes
          • Direct Parent: Hydrophenanthrenes

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: 212.29 ALogp: 2.7
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 17.1 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.636

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.793 MDCK Permeability: 0.00001940
Pgp-inhibitor: 0.996 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.099 Plasma Protein Binding (PPB): 95.52%
Volume Distribution (VD): 0.584 Fu: 2.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.342 CYP1A2-substrate: 0.815
CYP2C19-inhibitor: 0.884 CYP2C19-substrate: 0.939
CYP2C9-inhibitor: 0.284 CYP2C9-substrate: 0.939
CYP2D6-inhibitor: 0.046 CYP2D6-substrate: 0.78
CYP3A4-inhibitor: 0.177 CYP3A4-substrate: 0.831

ADMET: Excretion

Clearance (CL): 5.119 Half-life (T1/2): 0.719

ADMET: Toxicity

hERG Blockers: 0.052 Human Hepatotoxicity (H-HT): 0.341
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.054
Rat Oral Acute Toxicity: 0.065 Maximum Recommended Daily Dose: 0.488
Skin Sensitization: 0.196 Carcinogencity: 0.654
Eye Corrosion: 0.004 Eye Irritation: 0.12
Respiratory Toxicity: 0.207
*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
ENC000038 0.393 D0UM7O 0.379
ENC000345 0.352 D0Z9NZ 0.319
ENC000681 0.316 D08EOD 0.318
ENC002076 0.306 D06XZR 0.317
ENC000518 0.300 D0YG7M 0.310
ENC002250 0.295 D0N7AD 0.306
ENC004993 0.292 D03GET 0.302
ENC006142 0.290 D0O7JW 0.299
ENC001319 0.290 D0E6YQ 0.286
ENC005244 0.290 D05IHU 0.282
*Note: the compound similarity was calculated by RDKIT.