Natural Product: ENC004261

NPs Basic Information

Download MOL File
Name
Actinoallolide B
Molecular Formula C32H54O8
IUPAC Name*
(5R,12R)-12-ethyl-1-hydroxy-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]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@H](CC)O)O)C)O)C)C
InChI
InChI=1S/C32H54O8/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/h12,14,20-26,28-29,33,35-36,38H,10-11,13,15-17H2,1-9H3/t20-,21+,22+,23-,24+,25-,26+,28+,29+,31?,32?/m0/s1
InChIKey
GLIPEBQBWMVZJH-CPMPDNOVSA-N
Synonyms
Actinoallolide B
CAS NA
PubChem CID 156580534
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: 566.8 ALogp: 4.6
HBD: 4 HBA: 8
Rotatable Bonds: 11 Lipinski's rule of five: Rejected
Polar Surface Area: 134.0 Aromatic Rings: 2
Heavy Atoms: 40 QED Weighted: 0.203

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.727 MDCK Permeability: 0.00002750
Pgp-inhibitor: 0.997 Pgp-substrate: 0.986
Human Intestinal Absorption (HIA): 0.298 20% Bioavailability (F20%): 0.093
30% Bioavailability (F30%): 0.324

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.003 Plasma Protein Binding (PPB): 89.32%
Volume Distribution (VD): 0.974 Fu: 5.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.095
CYP2C19-inhibitor: 0.009 CYP2C19-substrate: 0.882
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.073
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.05
CYP3A4-inhibitor: 0.454 CYP3A4-substrate: 0.649

ADMET: Excretion

Clearance (CL): 13.287 Half-life (T1/2): 0.57

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.929
Drug-inuced Liver Injury (DILI): 0.879 AMES Toxicity: 0.063
Rat Oral Acute Toxicity: 0.914 Maximum Recommended Daily Dose: 0.02
Skin Sensitization: 0.056 Carcinogencity: 0.068
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.12
*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
ENC004257 0.826 D0Y7LD 0.190
ENC004259 0.719 D06LNW 0.188
ENC004260 0.588 D0W2EK 0.185
ENC004255 0.434 D0G6AB 0.184
ENC003822 0.281 D0E9KA 0.184
ENC003155 0.275 D0H2MO 0.183
ENC003821 0.273 D0WY9N 0.177
ENC005126 0.271 D08SVH 0.176
ENC002304 0.253 D03KIA 0.176
ENC004454 0.246 D0X1WJ 0.176
*Note: the compound similarity was calculated by RDKIT.