Natural Product: ENC004445

NPs Basic Information

Download MOL File
Name
(1S,2R,5R,7R,10S,11S,14S,16S,19S,20R,23R,25R,28S,29S,32S,34S)-5,23-diethyl-2,11,14,20,29,32-hexamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
Molecular Formula C42H68O12
IUPAC Name*
(1S,2R,5R,7R,10S,11S,14S,16S,19S,20R,23R,25R,28S,29S,32S,34S)-5,23-diethyl-2,11,14,20,29,32-hexamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
SMILES
CC[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@H](O5)[C@H](C(=O)O1)C)C)C)CC)C)C)C
InChI
InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3/t23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38-/m0/s1
InChIKey
ZBDGIMZKOJALMU-MTEJSUMRSA-N
Synonyms
Dinactin; NSC63925; 20261-85-2; HY-121333
CAS 20261-85-2
PubChem CID 156588868
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

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: 765.0 ALogp: 7.7
HBD: 0 HBA: 12
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 142.0 Aromatic Rings: 5
Heavy Atoms: 54 QED Weighted: 0.217

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.639 MDCK Permeability: 0.00024330
Pgp-inhibitor: 0.999 Pgp-substrate: 0.023
Human Intestinal Absorption (HIA): 0.001 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.032

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 77.01%
Volume Distribution (VD): 1.478 Fu: 10.00%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.062
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.809
CYP2C9-inhibitor: 0.01 CYP2C9-substrate: 0.011
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.042
CYP3A4-inhibitor: 0.893 CYP3A4-substrate: 0.707

ADMET: Excretion

Clearance (CL): 10.126 Half-life (T1/2): 0.002

ADMET: Toxicity

hERG Blockers: 0.473 Human Hepatotoxicity (H-HT): 0.967
Drug-inuced Liver Injury (DILI): 0.96 AMES Toxicity: 0.968
Rat Oral Acute Toxicity: 0.038 Maximum Recommended Daily Dose: 0.997
Skin Sensitization: 0.988 Carcinogencity: 0.151
Eye Corrosion: 0.007 Eye Irritation: 0.013
Respiratory Toxicity: 0.856
*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
ENC005745 0.740 D0KK2E 0.289
ENC002054 0.353 D09WCM 0.258
ENC004418 0.249 D0Z4UN 0.248
ENC001476 0.222 D03LJR 0.243
ENC004935 0.211 D0K3QS 0.240
ENC004466 0.210 D08NLN 0.239
ENC003127 0.192 D06OMK 0.235
ENC003639 0.192 D0V7WS 0.232
ENC003727 0.191 D0V3GA 0.231
ENC004223 0.191 D02YIZ 0.230
*Note: the compound similarity was calculated by RDKIT.