Natural Product: ENC003931

NPs Basic Information

Download MOL File
Name
Drechmerin D
Molecular Formula C32H43NO7
IUPAC Name*
(1S)-1-[(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-22-yl]-2-methylpropane-1,2-diol
SMILES
C[C@]12CC[C@H]3[C@@]4([C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C)O)[C@H](O4)[C@H]8[C@H](O3)C(O[C@H](O8)[C@H](C(C)(C)O)O)(C)C
InChI
InChI=1S/C32H43NO7/c1-27(2,35)23(34)26-38-21-24(28(3,4)40-26)37-20-12-13-29(5)30(6)16(11-14-31(29,36)32(20)25(21)39-32)15-18-17-9-7-8-10-19(17)33-22(18)30/h7-10,16,20-21,23-26,33-36H,11-15H2,1-6H3/t16-,20-,21+,23+,24-,25+,26-,29+,30+,31-,32-/m0/s1
InChIKey
NPOBYPOTVIAKCY-WEZKRXKUSA-N
Synonyms
Drechmerin D
CAS NA
PubChem CID 139590920
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthopyrans

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: 553.7 ALogp: 2.8
HBD: 4 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 117.0 Aromatic Rings: 8
Heavy Atoms: 40 QED Weighted: 0.412

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.238 MDCK Permeability: 0.00001430
Pgp-inhibitor: 0.993 Pgp-substrate: 0.98
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.535

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.634 Plasma Protein Binding (PPB): 84.36%
Volume Distribution (VD): 1.139 Fu: 12.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.019 CYP1A2-substrate: 0.894
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.73
CYP2C9-inhibitor: 0.114 CYP2C9-substrate: 0.03
CYP2D6-inhibitor: 0.013 CYP2D6-substrate: 0.289
CYP3A4-inhibitor: 0.482 CYP3A4-substrate: 0.646

ADMET: Excretion

Clearance (CL): 6.42 Half-life (T1/2): 0.194

ADMET: Toxicity

hERG Blockers: 0.81 Human Hepatotoxicity (H-HT): 0.524
Drug-inuced Liver Injury (DILI): 0.061 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.972 Maximum Recommended Daily Dose: 0.94
Skin Sensitization: 0.312 Carcinogencity: 0.941
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.991
*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
D0H4JM 0.248
D0KR9U 0.227
D04RLY 0.227
D01JGV 0.224
D0U7GP 0.224
D0OT9S 0.222
D0H2JP 0.220
D06AWE 0.220
D02IQY 0.217
D0W9MM 0.216
*Note: the compound similarity was calculated by RDKIT.