Natural Product: ENC005340

NPs Basic Information

Download MOL File
Name
Aspergillussanone H
Molecular Formula C35H42O9
IUPAC Name*
2,4,6,9-tetrahydroxy-2-[10-[6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-3,7-dimethyldeca-2,6-dienyl]-5,7-dimethylphenalene-1,3-dione
SMILES
CC(=CCCC(C)=CCC1(O)C(=O)c2c(O)cc(C)c3c(O)c(C)c(O)c(c23)C1=O)CCC=C1CCC(C(C)(C)O)OC1=O
InChI
InChI=1S/C35H42O9/c1-18(11-8-12-22-13-14-24(34(5,6)42)44-33(22)41)9-7-10-19(2)15-16-35(43)31(39)26-23(36)17-20(3)25-27(26)28(32(35)40)30(38)21(4)29(25)37/h9,12,15,17,24,36-38,42-43H,7-8,10-11,13-14,16H2,1-6H3/b18-9+,19-15+,22-12-/t24?,35-/m0/s1
InChIKey
YYWMWEQDOJVEPY-BGVHUSLVSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 606.71 ALogp: 5.9
HBD: 5 HBA: 9
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 161.6 Aromatic Rings: 4
Heavy Atoms: 44 QED Weighted: 0.1

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.75 MDCK Permeability: 0.00001230
Pgp-inhibitor: 0.061 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.323 20% Bioavailability (F20%): 0.602
30% Bioavailability (F30%): 0.075

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.025 Plasma Protein Binding (PPB): 96.23%
Volume Distribution (VD): 0.967 Fu: 4.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.148 CYP1A2-substrate: 0.157
CYP2C19-inhibitor: 0.154 CYP2C19-substrate: 0.102
CYP2C9-inhibitor: 0.713 CYP2C9-substrate: 0.883
CYP2D6-inhibitor: 0.347 CYP2D6-substrate: 0.129
CYP3A4-inhibitor: 0.339 CYP3A4-substrate: 0.36

ADMET: Excretion

Clearance (CL): 1.196 Half-life (T1/2): 0.021

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.263
Drug-inuced Liver Injury (DILI): 0.739 AMES Toxicity: 0.165
Rat Oral Acute Toxicity: 0.025 Maximum Recommended Daily Dose: 0.254
Skin Sensitization: 0.197 Carcinogencity: 0.818
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.111
*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
ENC005338 0.726 D03VFL 0.281
ENC005339 0.715 D0WY9N 0.256
ENC005337 0.700 D0G4OD 0.246
ENC003495 0.671 D0FX2Q 0.243
ENC003842 0.657 D0G3DL 0.226
ENC003496 0.657 D04FBR 0.220
ENC003114 0.655 D09XWD 0.220
ENC003494 0.627 D05XQE 0.219
ENC005341 0.596 D0G9IU 0.218
ENC004068 0.340 D08LTU 0.213
*Note: the compound similarity was calculated by RDKIT.