Natural Product: ENC002304

NPs Basic Information

Download MOL File
Name
(3E,5E,8S,11E,13E,16S)-8,16-bis[(E,2S,3R,4S,8R,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
Molecular Formula C42H64O10
IUPAC Name*
(3E,5E,8S,11E,13E,16S)-8,16-bis[(E,2S,3R,4S,8R,9R)-8-ethyl-3,9-dihydroxy-4-methyl-5-oxodec-6-en-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione
SMILES
CC[C@@H]([C@H](O)C)/C=C/C(=O)[C@H]([C@H](O)[C@@H]([C@H]1OC(=O)/C=C/C=C/C([C@H](OC(=O)/C=C/C=C/C1C)[C@H]([C@@H](O)[C@@H](C(=O)/C=C/[C@H]([C@H](O)C)CC)C)C)C)C)C
InChI
InChI=1S/C42H64O10/c1-11-33(31(9)43)21-23-35(45)27(5)39(49)29(7)41-25(3)17-13-15-20-38(48)52-42(26(4)18-14-16-19-37(47)51-41)30(8)40(50)28(6)36(46)24-22-34(12-2)32(10)44/h13-34,39-44,49-50H,11-12H2,1-10H3/b17-13+,18-14+,19-16+,20-15+,23-21+,24-22+/t25?,26?,27-,28-,29+,30+,31-,32-,33-,34-,39+,40+,41+,42+/m1/s1
InChIKey
JVUXDWXWTYQXKG-AHYPAQGRSA-N
Synonyms
Efomycin M
CAS NA
PubChem CID 14634401
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: 728.9 ALogp: 6.8
HBD: 4 HBA: 10
Rotatable Bonds: 16 Lipinski's rule of five: Rejected
Polar Surface Area: 168.0 Aromatic Rings: 1
Heavy Atoms: 52 QED Weighted: 0.113

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.901 MDCK Permeability: 0.00003390
Pgp-inhibitor: 1 Pgp-substrate: 0.937
Human Intestinal Absorption (HIA): 0.968 20% Bioavailability (F20%): 0.163
30% Bioavailability (F30%): 0.979

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.037 Plasma Protein Binding (PPB): 96.50%
Volume Distribution (VD): 2.216 Fu: 3.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.032 CYP1A2-substrate: 0.028
CYP2C19-inhibitor: 0.009 CYP2C19-substrate: 0.788
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.107
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.041
CYP3A4-inhibitor: 0.824 CYP3A4-substrate: 0.838

ADMET: Excretion

Clearance (CL): 2.9 Half-life (T1/2): 0.441

ADMET: Toxicity

hERG Blockers: 0.411 Human Hepatotoxicity (H-HT): 0.567
Drug-inuced Liver Injury (DILI): 0.176 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.649 Maximum Recommended Daily Dose: 0.964
Skin Sensitization: 0.528 Carcinogencity: 0.442
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.97
*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
ENC003127 0.365 D02RQU 0.190
ENC003155 0.344 D0X1WJ 0.185
ENC005725 0.269 D05AFC 0.185
ENC003821 0.254 D0J7OG 0.182
ENC004261 0.253 D0L6QI 0.180
ENC004257 0.253 D0FX2Q 0.178
ENC004260 0.242 D04ITO 0.177
ENC004259 0.242 D05CHI 0.174
ENC003822 0.241 D06LNW 0.174
ENC005724 0.238 D06WTZ 0.172
*Note: the compound similarity was calculated by RDKIT.