Natural Product: ENC004259

NPs Basic Information

Download MOL File
Name
Actinoallolide D
Molecular Formula C32H52O7
IUPAC Name*
(5R)-12-ethyl-8,10-dimethyl-5-[(2R,3R,4R,8S,9R,10R,11S)-3,9,11-trihydroxy-4,6,8,10-tetramethyltridec-6-en-2-yl]-4,13-dioxabicyclo[8.2.1]trideca-1(12),7-diene-3,11-dione
SMILES
CCC1=C2CC(=O)O[C@H](CC=C(CC(C1=O)(O2)C)C)[C@H](C)[C@@H]([C@H](C)CC(=C[C@H](C)[C@H]([C@H](C)[C@H](CC)O)O)C)O
InChI
InChI=1S/C32H52O7/c1-10-24-27-16-28(34)38-26(13-12-18(3)17-32(9,39-27)31(24)37)23(8)30(36)21(6)15-19(4)14-20(5)29(35)22(7)25(33)11-2/h12,14,20-23,25-26,29-30,33,35-36H,10-11,13,15-17H2,1-9H3/t20-,21+,22+,23-,25-,26+,29+,30+,32?/m0/s1
InChIKey
FRIXVASHXAKYRS-LLAZDTPNSA-N
Synonyms
Actinoallolide D
CAS NA
PubChem CID 156580455
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: Terpene lactones
          • Direct Parent: Diterpene lactones

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: 548.7 ALogp: 5.6
HBD: 3 HBA: 7
Rotatable Bonds: 11 Lipinski's rule of five: Rejected
Polar Surface Area: 113.0 Aromatic Rings: 2
Heavy Atoms: 39 QED Weighted: 0.226

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.748 MDCK Permeability: 0.00002020
Pgp-inhibitor: 0.996 Pgp-substrate: 0.989
Human Intestinal Absorption (HIA): 0.084 20% Bioavailability (F20%): 0.285
30% Bioavailability (F30%): 0.555

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.01 Plasma Protein Binding (PPB): 83.37%
Volume Distribution (VD): 1.311 Fu: 5.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.036 CYP1A2-substrate: 0.072
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.823
CYP2C9-inhibitor: 0.023 CYP2C9-substrate: 0.045
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.032
CYP3A4-inhibitor: 0.744 CYP3A4-substrate: 0.638

ADMET: Excretion

Clearance (CL): 8.272 Half-life (T1/2): 0.415

ADMET: Toxicity

hERG Blockers: 0.014 Human Hepatotoxicity (H-HT): 0.967
Drug-inuced Liver Injury (DILI): 0.89 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.318 Maximum Recommended Daily Dose: 0.018
Skin Sensitization: 0.281 Carcinogencity: 0.097
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.434
*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
ENC004260 0.823 D0WY9N 0.194
ENC004261 0.719 D03KIA 0.193
ENC004255 0.609 D06LNW 0.190
ENC004257 0.600 D0Y7LD 0.177
ENC003822 0.284 D03SVX 0.176
ENC003155 0.279 D00FSV 0.176
ENC003821 0.276 D0L5FY 0.175
ENC005126 0.267 D04QST 0.173
ENC002889 0.255 D0W2EK 0.173
ENC002777 0.252 D0L7AS 0.172
*Note: the compound similarity was calculated by RDKIT.