Natural Product: ENC003042

NPs Basic Information

Download MOL File
Name
7,19-dihydroxy-5-(2-hydroxypropyl)-21-[(2R)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaene-9,17-dione
Molecular Formula C29H26O10
IUPAC Name*
7,19-dihydroxy-5-(2-hydroxypropyl)-21-[(2R)-2-hydroxypropyl]-6,20-dimethoxy-12,14-dioxahexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1,3(8),4,6,10,15,18(23),19,21-nonaene-9,17-dione
SMILES
C[C@H](CC1=C2C3=C(C(=C(C4=C3C5=C6C2=C(C(=O)C=C6OCOC5=CC4=O)C(=C1OC)O)O)OC)CC(C)O)O
InChI
InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3/t10-,11?/m1/s1
InChIKey
MXLWQNCWIIZUQT-NFJWQWPMSA-N
Synonyms
CERCOSPORIN; 35082-49-6
CAS NA
PubChem CID 90471707
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Perylenequinones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Perylenequinones

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: 534.5 ALogp: 4.0
HBD: 4 HBA: 10
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 152.0 Aromatic Rings: 6
Heavy Atoms: 39 QED Weighted: 0.187

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.218 MDCK Permeability: 0.00000859
Pgp-inhibitor: 0.302 Pgp-substrate: 0.677
Human Intestinal Absorption (HIA): 0.202 20% Bioavailability (F20%): 0
30% Bioavailability (F30%): 0.018

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.009 Plasma Protein Binding (PPB): 80.33%
Volume Distribution (VD): 1.089 Fu: 20.92%

ADMET: Metabolism

CYP1A2-inhibitor: 0.399 CYP1A2-substrate: 0.694
CYP2C19-inhibitor: 0.151 CYP2C19-substrate: 0.128
CYP2C9-inhibitor: 0.702 CYP2C9-substrate: 0.914
CYP2D6-inhibitor: 0.063 CYP2D6-substrate: 0.186
CYP3A4-inhibitor: 0.088 CYP3A4-substrate: 0.064

ADMET: Excretion

Clearance (CL): 1.187 Half-life (T1/2): 0.164

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.064
Drug-inuced Liver Injury (DILI): 0.867 AMES Toxicity: 0.327
Rat Oral Acute Toxicity: 0.056 Maximum Recommended Daily Dose: 0.496
Skin Sensitization: 0.309 Carcinogencity: 0.267
Eye Corrosion: 0.003 Eye Irritation: 0.401
Respiratory Toxicity: 0.078
*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
ENC001118 0.503 D06GCK 0.266
ENC001117 0.463 D0D4HN 0.247
ENC004029 0.443 D04TDQ 0.247
ENC001454 0.439 D0L1JW 0.247
ENC003190 0.424 D0G4KG 0.240
ENC000922 0.333 D02FCQ 0.239
ENC002884 0.329 D03RTK 0.234
ENC003154 0.327 D0W8WB 0.233
ENC000912 0.325 D0WY9N 0.226
ENC003507 0.325 D0V6OA 0.221
*Note: the compound similarity was calculated by RDKIT.