Natural Product: ENC003810

NPs Basic Information

Download MOL File
Name
(3S,4S,6R,8S,10R,12S,14S,15R,16S,17E,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
Molecular Formula C35H58O12
IUPAC Name*
(3S,4S,6R,8S,10R,12S,14S,15R,16S,17E,19E,21E,23E,25E,27S,28S)-4,6,8,10,12,14,15,16,27-nonahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILES
CCCCC[C@H]([C@H]1[C@H](C[C@@H](C[C@H](C[C@H](C[C@@H](C[C@@H]([C@H]([C@H](/C(=C/C=C/C=C/C=C/C=C/[C@@H]([C@@H](OC1=O)C)O)/C)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C35H58O12/c1-4-5-11-16-29(41)32-30(42)20-26(38)18-24(36)17-25(37)19-27(39)21-31(43)34(45)33(44)22(2)14-12-9-7-6-8-10-13-15-28(40)23(3)47-35(32)46/h6-10,12-15,23-34,36-45H,4-5,11,16-21H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,22-14+/t23-,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34+/m0/s1
InChIKey
AGJUUQSLGVCRQA-DXJUKUTQSA-N
Synonyms
Fungichromin
CAS 6834-98-6
PubChem CID 139589209
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: 670.8 ALogp: 2.2
HBD: 10 HBA: 12
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 229.0 Aromatic Rings: 1
Heavy Atoms: 47 QED Weighted: 0.147

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.369 MDCK Permeability: 0.00007560
Pgp-inhibitor: 0.001 Pgp-substrate: 1
Human Intestinal Absorption (HIA): 0.549 20% Bioavailability (F20%): 0.994
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.194 Plasma Protein Binding (PPB): 28.65%
Volume Distribution (VD): 0.416 Fu: 5.11%

ADMET: Metabolism

CYP1A2-inhibitor: 0.32 CYP1A2-substrate: 0.018
CYP2C19-inhibitor: 0.068 CYP2C19-substrate: 0.615
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.993
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.846
CYP3A4-inhibitor: 0.031 CYP3A4-substrate: 0.076

ADMET: Excretion

Clearance (CL): 1.286 Half-life (T1/2): 0.388

ADMET: Toxicity

hERG Blockers: 0.519 Human Hepatotoxicity (H-HT): 0.805
Drug-inuced Liver Injury (DILI): 0.027 AMES Toxicity: 0.038
Rat Oral Acute Toxicity: 0.003 Maximum Recommended Daily Dose: 0.998
Skin Sensitization: 0.743 Carcinogencity: 0.296
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.972
*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
ENC004058 0.839 D08XAC 0.351
ENC001551 0.351 D02DWM 0.351
ENC003822 0.262 D0I6IP 0.338
ENC003186 0.257 D02FEM 0.311
ENC006036 0.257 D03LJR 0.226
ENC003127 0.242 D0AR3J 0.219
ENC004295 0.237 D0K3QS 0.218
ENC003821 0.236 D08NLN 0.218
ENC005834 0.234 D0L6QI 0.214
ENC003134 0.233 D06TOE 0.213
*Note: the compound similarity was calculated by RDKIT.