NPs Basic Information

Name
alpha-Thujaplicinol
Molecular Formula C10H12O3
IUPAC Name*
2,3-dihydroxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILES
CC(C)C1=CC=CC(=O)C(=C1O)O
InChI
InChI=1S/C10H12O3/c1-6(2)7-4-3-5-8(11)10(13)9(7)12/h3-6H,1-2H3,(H2,11,12,13)
InChIKey
DTNGDTFARJMFLC-UHFFFAOYSA-N
Synonyms
alpha-Thujaplicinol; 16643-33-7; SCHEMBL524689; DTXSID501316946; 2,7-Dihydroxy-3-isopropyl-2,4,6-cycloheptatriene-1-one
CAS 16643-33-7
PubChem CID 57957991
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbon derivatives
      • Class: Tropones
        • Subclass: Tropolones
          • Direct Parent: Tropolones

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: 180.2 ALogp: 1.5
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 1
Heavy Atoms: 13 QED Weighted: 0.696

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.656 MDCK Permeability: 0.00002380
Pgp-inhibitor: 0.001 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.027
30% Bioavailability (F30%): 0.032

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.294 Plasma Protein Binding (PPB): 93.08%
Volume Distribution (VD): 0.398 Fu: 5.78%

ADMET: Metabolism

CYP1A2-inhibitor: 0.68 CYP1A2-substrate: 0.904
CYP2C19-inhibitor: 0.136 CYP2C19-substrate: 0.491
CYP2C9-inhibitor: 0.23 CYP2C9-substrate: 0.508
CYP2D6-inhibitor: 0.224 CYP2D6-substrate: 0.422
CYP3A4-inhibitor: 0.066 CYP3A4-substrate: 0.304

ADMET: Excretion

Clearance (CL): 2.506 Half-life (T1/2): 0.85

ADMET: Toxicity

hERG Blockers: 0.01 Human Hepatotoxicity (H-HT): 0.032
Drug-inuced Liver Injury (DILI): 0.272 AMES Toxicity: 0.185
Rat Oral Acute Toxicity: 0.493 Maximum Recommended Daily Dose: 0.065
Skin Sensitization: 0.909 Carcinogencity: 0.442
Eye Corrosion: 0.015 Eye Irritation: 0.925
Respiratory Toxicity: 0.628
*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
ENC000746 0.692 D0A3HB 0.511
ENC000365 0.386 D06GIP 0.400
ENC005533 0.358 D0N0OU 0.333
ENC004823 0.358 D02EZM 0.303
ENC004317 0.351 D0I8FI 0.298
ENC000404 0.349 D04EYC 0.294
ENC000060 0.349 D06IXT 0.290
ENC004796 0.345 D0U3DU 0.288
ENC000347 0.340 D0Z1WA 0.282
ENC000690 0.340 D08HUC 0.274
*Note: the compound similarity was calculated by RDKIT.