NPs Basic Information

Name
Penicixanthene C
Molecular Formula C20H22O5
IUPAC Name*
1-[(9S)-3,8-dihydroxy-9-[(2R)-2-hydroxypropyl]-9H-xanthen-4-yl]butan-1-one
SMILES
CCCC(=O)C1=C(C=CC2=C1OC3=CC=CC(=C3[C@H]2C[C@@H](C)O)O)O
InChI
InChI=1S/C20H22O5/c1-3-5-14(22)19-16(24)9-8-12-13(10-11(2)21)18-15(23)6-4-7-17(18)25-20(12)19/h4,6-9,11,13,21,23-24H,3,5,10H2,1-2H3/t11-,13+/m1/s1
InChIKey
KEYSMLGWCOGLMJ-YPMHNXCESA-N
Synonyms
Penicixanthene C
CAS NA
PubChem CID 146683108
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthenes

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: 342.4 ALogp: 3.7
HBD: 3 HBA: 5
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.686

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.026 MDCK Permeability: 0.00001960
Pgp-inhibitor: 0.022 Pgp-substrate: 0.935
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.29
30% Bioavailability (F30%): 0.464

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.087 Plasma Protein Binding (PPB): 97.06%
Volume Distribution (VD): 0.648 Fu: 2.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.854 CYP1A2-substrate: 0.888
CYP2C19-inhibitor: 0.918 CYP2C19-substrate: 0.702
CYP2C9-inhibitor: 0.912 CYP2C9-substrate: 0.985
CYP2D6-inhibitor: 0.732 CYP2D6-substrate: 0.721
CYP3A4-inhibitor: 0.359 CYP3A4-substrate: 0.719

ADMET: Excretion

Clearance (CL): 6.31 Half-life (T1/2): 0.469

ADMET: Toxicity

hERG Blockers: 0.036 Human Hepatotoxicity (H-HT): 0.043
Drug-inuced Liver Injury (DILI): 0.58 AMES Toxicity: 0.211
Rat Oral Acute Toxicity: 0.955 Maximum Recommended Daily Dose: 0.992
Skin Sensitization: 0.373 Carcinogencity: 0.683
Eye Corrosion: 0.003 Eye Irritation: 0.823
Respiratory Toxicity: 0.893
*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
ENC004094 1.000 D0U3YB 0.290
ENC004096 0.469 D02FCQ 0.290
ENC001513 0.444 D0H6QU 0.273
ENC002976 0.414 D0J7RK 0.272
ENC002237 0.408 D0A8XN 0.271
ENC002350 0.395 D0JY5S 0.261
ENC002881 0.385 D0Z1WA 0.260
ENC005677 0.362 D03DJL 0.258
ENC004413 0.361 D0I8FI 0.253
ENC002284 0.351 D08HUC 0.253
*Note: the compound similarity was calculated by RDKIT.