Natural Product: ENC003808

NPs Basic Information

Download MOL File
Name
Abierixin
Molecular Formula C40H68O11
IUPAC Name*
(Z,4S,7S)-7-hydroxy-8-[(2R,4S,5R,6S,7R,9S)-2-[(2S,5S)-5-[(2S,3S,5R)-5-[(2S,3R,5S,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]-3-methyloxolan-2-yl]-5-methyloxolan-2-yl]-7-methoxy-2,4,6-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-2,4-dimethyloct-2-enoic acid
SMILES
C[C@@H]1C[C@@H]([C@@](O[C@@H]1[C@H]2C[C@@H]([C@H](O2)[C@@]3(CC[C@H](O3)[C@]4(C[C@@H]([C@@]5(O4)[C@H]([C@@H](C[C@@H](O5)C[C@H](CC[C@H](C)/C=C(/C)\C(=O)O)O)OC)C)C)C)C)C)(CO)O)C
InChI
InChI=1S/C40H68O11/c1-22(15-25(4)36(43)44)11-12-29(42)18-30-19-31(46-10)28(7)40(48-30)27(6)20-38(9,51-40)33-13-14-37(8,49-33)35-24(3)17-32(47-35)34-23(2)16-26(5)39(45,21-41)50-34/h15,22-24,26-35,41-42,45H,11-14,16-21H2,1-10H3,(H,43,44)/b25-15-/t22-,23+,24-,26-,27-,28-,29-,30-,31+,32+,33-,34-,35-,37-,38+,39-,40+/m0/s1
InChIKey
JQESXHYTUWEFCM-YIXJCDIJSA-N
Synonyms
Abierixin
CAS NA
PubChem CID 139589019
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Hydroxy acids and derivat
        • Subclass: Medium-chain hydroxy acid
          • Direct Parent: Medium-chain hydroxy acid

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: 725.0 ALogp: 5.3
HBD: 4 HBA: 11
Rotatable Bonds: 12 Lipinski's rule of five: Rejected
Polar Surface Area: 153.0 Aromatic Rings: 5
Heavy Atoms: 51 QED Weighted: 0.181

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.131 MDCK Permeability: 0.00004500
Pgp-inhibitor: 0.998 Pgp-substrate: 0.903
Human Intestinal Absorption (HIA): 0.023 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.135

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.016 Plasma Protein Binding (PPB): 92.30%
Volume Distribution (VD): 0.68 Fu: 7.35%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.457
CYP2C19-inhibitor: 0.003 CYP2C19-substrate: 0.713
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.004
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.059
CYP3A4-inhibitor: 0.147 CYP3A4-substrate: 0.292

ADMET: Excretion

Clearance (CL): 7.614 Half-life (T1/2): 0.34

ADMET: Toxicity

hERG Blockers: 0.294 Human Hepatotoxicity (H-HT): 0.98
Drug-inuced Liver Injury (DILI): 0.949 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.065 Maximum Recommended Daily Dose: 0.472
Skin Sensitization: 0.912 Carcinogencity: 0.566
Eye Corrosion: 0.003 Eye Irritation: 0.017
Respiratory Toxicity: 0.947
*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
ENC005229 0.885 D09YHJ 0.250
ENC002246 0.240 D0X1WJ 0.235
ENC002795 0.238 D06ZUP 0.231
ENC003938 0.238 D0X7XG 0.228
ENC001918 0.234 D0J7OG 0.227
ENC005283 0.231 D0E4SI 0.226
ENC004466 0.231 D04JMQ 0.224
ENC000865 0.231 D03HJK 0.223
ENC003276 0.229 D0F5OR 0.221
ENC001478 0.228 D02YIZ 0.221
*Note: the compound similarity was calculated by RDKIT.