NPs Basic Information

Name
heraclemycin B
Molecular Formula C22H20O5
IUPAC Name*
1,8-dihydroxy-3-methyl-2-(2-methylhex-4-enoyl)anthracene-9,10-dione
SMILES
CC=CCC(C)C(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChI
InChI=1S/C22H20O5/c1-4-5-7-11(2)19(24)16-12(3)10-14-18(21(16)26)22(27)17-13(20(14)25)8-6-9-15(17)23/h4-6,8-11,23,26H,7H2,1-3H3/b5-4+
InChIKey
HRFVSTUMMIQWOA-SNAWJCMRSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Anthraquinones

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: 364.4 ALogp: 4.0
HBD: 2 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 91.7 Aromatic Rings: 3
Heavy Atoms: 27 QED Weighted: 0.521

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.934 MDCK Permeability: 0.00001670
Pgp-inhibitor: 0.16 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.335

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.036 Plasma Protein Binding (PPB): 100.29%
Volume Distribution (VD): 0.379 Fu: 0.62%

ADMET: Metabolism

CYP1A2-inhibitor: 0.933 CYP1A2-substrate: 0.322
CYP2C19-inhibitor: 0.59 CYP2C19-substrate: 0.062
CYP2C9-inhibitor: 0.79 CYP2C9-substrate: 0.473
CYP2D6-inhibitor: 0.564 CYP2D6-substrate: 0.206
CYP3A4-inhibitor: 0.565 CYP3A4-substrate: 0.139

ADMET: Excretion

Clearance (CL): 4.77 Half-life (T1/2): 0.017

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.045
Drug-inuced Liver Injury (DILI): 0.953 AMES Toxicity: 0.878
Rat Oral Acute Toxicity: 0.122 Maximum Recommended Daily Dose: 0.831
Skin Sensitization: 0.171 Carcinogencity: 0.964
Eye Corrosion: 0.003 Eye Irritation: 0.923
Respiratory Toxicity: 0.064
*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
ENC005572 0.759 D0N1FS 0.364
ENC005570 0.611 D0H1AR 0.298
ENC001964 0.550 D01XWG 0.294
ENC001989 0.535 D07VLY 0.288
ENC000337 0.524 D0C9XJ 0.288
ENC001111 0.516 D01XDL 0.286
ENC000935 0.506 D01UBX 0.282
ENC005279 0.505 D0S0LZ 0.276
ENC005280 0.505 D08NQZ 0.276
ENC005571 0.485 D0T5XN 0.274
*Note: the compound similarity was calculated by RDKIT.