Natural Product: ENC004257

NPs Basic Information

Download MOL File
Name
Actinoallolide A
Molecular Formula C32H52O8
IUPAC Name*
(5R,12R)-5-[(2R,3R,4R,8S,9R,10S)-3,9-dihydroxy-4,6,8,10-tetramethyl-11-oxotridec-6-en-2-yl]-12-ethyl-1-hydroxy-8,10-dimethyl-4,13-dioxabicyclo[8.2.1]tridec-7-ene-3,11-dione
SMILES
CC[C@@H]1C(=O)C2(CC(=CC[C@@H](OC(=O)CC1(O2)O)[C@H](C)[C@@H]([C@H](C)CC(=C[C@H](C)[C@H]([C@H](C)C(=O)CC)O)C)O)C)C
InChI
InChI=1S/C32H52O8/c1-10-24-30(37)31(9)16-18(3)12-13-26(39-27(34)17-32(24,38)40-31)23(8)29(36)21(6)15-19(4)14-20(5)28(35)22(7)25(33)11-2/h12,14,20-24,26,28-29,35-36,38H,10-11,13,15-17H2,1-9H3/t20-,21+,22+,23-,24+,26+,28+,29+,31?,32?/m0/s1
InChIKey
HGDVFZDJXDLEKR-SFAJNDLDSA-N
Synonyms
Actinoallolide A
CAS NA
PubChem CID 156580437
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesterterpenoids
          • Direct Parent: Sesterterpenoids

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: 564.7 ALogp: 4.3
HBD: 3 HBA: 8
Rotatable Bonds: 11 Lipinski's rule of five: Rejected
Polar Surface Area: 130.0 Aromatic Rings: 2
Heavy Atoms: 40 QED Weighted: 0.233

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.696 MDCK Permeability: 0.00001370
Pgp-inhibitor: 0.997 Pgp-substrate: 0.956
Human Intestinal Absorption (HIA): 0.366 20% Bioavailability (F20%): 0.196
30% Bioavailability (F30%): 0.601

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.012 Plasma Protein Binding (PPB): 92.08%
Volume Distribution (VD): 1.052 Fu: 4.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.101
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.846
CYP2C9-inhibitor: 0.014 CYP2C9-substrate: 0.083
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.054
CYP3A4-inhibitor: 0.62 CYP3A4-substrate: 0.677

ADMET: Excretion

Clearance (CL): 13.506 Half-life (T1/2): 0.62

ADMET: Toxicity

hERG Blockers: 0.004 Human Hepatotoxicity (H-HT): 0.93
Drug-inuced Liver Injury (DILI): 0.918 AMES Toxicity: 0.038
Rat Oral Acute Toxicity: 0.956 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.046 Carcinogencity: 0.103
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.049
*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
ENC004261 0.826 D0H2MO 0.205
ENC004260 0.719 D0E9KA 0.199
ENC004259 0.600 D06LNW 0.198
ENC004255 0.541 D0X1WJ 0.192
ENC003822 0.273 D0E4SI 0.189
ENC002887 0.268 D0J7OG 0.188
ENC002888 0.268 D0W2EK 0.185
ENC003155 0.268 D0G6AB 0.184
ENC003821 0.266 D0WY9N 0.184
ENC002777 0.266 D03KIA 0.183
*Note: the compound similarity was calculated by RDKIT.