Natural Product: ENC000891

NPs Basic Information

Download MOL File
Name
Benzo(qr)naphtho(2,1,8,7-fghi)pentacene
Molecular Formula C30H16
IUPAC Name*
octacyclo[16.12.0.02,15.03,12.04,29.06,11.019,24.025,30]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21,23,25(30),26,28-pentadecaene
SMILES
C1=CC=C2C3=C4C(=CC2=C1)C5=CC=CC6=C5C7=C(C=CC(=C47)C=C3)C8=CC=CC=C68
InChI
InChI=1S/C30H16/c1-2-7-19-18(6-1)16-26-23-11-5-10-22-20-8-3-4-9-21(20)25-15-13-17-12-14-24(19)29(26)27(17)30(25)28(22)23/h1-16H
InChIKey
AVVLVJLIKRMPQZ-UHFFFAOYSA-N
Synonyms
Benzo(qr)naphtho(2,1,8,7-fghi)pentacene; Benzo[qr]naphtho[2,1,8,7-fghi]pentacene; 190-87-4; tribenzo[b,k,pqr]perylene; DTXSID30172461
CAS 190-87-4
PubChem CID 136010
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Pyrenes
        • Subclass: Benzopyrenes
          • Direct Parent: Benzopyrenes

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: 376.4 ALogp: 8.9
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Rejected
Polar Surface Area: 0.0 Aromatic Rings: 8
Heavy Atoms: 30 QED Weighted: 0.167

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.177 MDCK Permeability: 0.00001220
Pgp-inhibitor: 0.211 Pgp-substrate: 0.952
Human Intestinal Absorption (HIA): 0.932 20% Bioavailability (F20%): 0.997
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.086 Plasma Protein Binding (PPB): 88.98%
Volume Distribution (VD): 1.259 Fu: 0.28%

ADMET: Metabolism

CYP1A2-inhibitor: 0.972 CYP1A2-substrate: 0.151
CYP2C19-inhibitor: 0.544 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.287 CYP2C9-substrate: 0.944
CYP2D6-inhibitor: 0.199 CYP2D6-substrate: 0.946
CYP3A4-inhibitor: 0.119 CYP3A4-substrate: 0.034

ADMET: Excretion

Clearance (CL): 3.606 Half-life (T1/2): 0.024

ADMET: Toxicity

hERG Blockers: 0.053 Human Hepatotoxicity (H-HT): 0.06
Drug-inuced Liver Injury (DILI): 0.987 AMES Toxicity: 0.775
Rat Oral Acute Toxicity: 0.126 Maximum Recommended Daily Dose: 0.924
Skin Sensitization: 0.985 Carcinogencity: 0.952
Eye Corrosion: 0.011 Eye Irritation: 0.995
Respiratory Toxicity: 0.816
*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
ENC001018 0.417 D08PCE 0.315
ENC005492 0.393 D00HPK 0.303
ENC000338 0.318 D02JYY 0.299
ENC002351 0.312 D0H5LK 0.298
ENC002352 0.312 D01VMO 0.297
ENC000894 0.306 D0AA2D 0.296
ENC001752 0.295 D0VU2X 0.288
ENC001521 0.295 D0G9YH 0.288
ENC001962 0.291 D04VKS 0.281
ENC003535 0.291 D0U3ED 0.280
*Note: the compound similarity was calculated by RDKIT.