Natural Product: ENC006004

NPs Basic Information

Download MOL File
Name
asperterpene N
Molecular Formula C26H36O8
IUPAC Name*
methyl5,8-dihydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,6-trioxo-4a,5,6a,8,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
SMILES
C=C1CC2C3(C)CCC(O)C(C)(C)C3C(=O)C(O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C
InChI
InChI=1S/C26H36O8/c1-12-11-13-23(4)10-9-14(27)22(2,3)16(23)15(28)18(29)25(13,6)17-19(30)34-26(7,21(32)33-8)20(31)24(12,17)5/h13-14,16-18,27,29H,1,9-11H2,2-8H3/t13-,14+,16+,17+,18+,23-,24+,25-,26-/m0/s1
InChIKey
SWOJPGMTGOQSMM-IWZOEWATSA-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: Steroids and steroid deri
        • Subclass: Steroid lactones
          • Direct Parent: Steroid 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: 476.57 ALogp: 2.0
HBD: 2 HBA: 8
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 127.2 Aromatic Rings: 4
Heavy Atoms: 34 QED Weighted: 0.336

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.331 MDCK Permeability: 0.00009020
Pgp-inhibitor: 0.95 Pgp-substrate: 0.862
Human Intestinal Absorption (HIA): 0.069 20% Bioavailability (F20%): 0.576
30% Bioavailability (F30%): 0.031

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.234 Plasma Protein Binding (PPB): 46.58%
Volume Distribution (VD): 0.651 Fu: 59.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.913
CYP2C19-inhibitor: 0.011 CYP2C19-substrate: 0.886
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.058
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.099
CYP3A4-inhibitor: 0.334 CYP3A4-substrate: 0.759

ADMET: Excretion

Clearance (CL): 4.333 Half-life (T1/2): 0.048

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.099
Drug-inuced Liver Injury (DILI): 0.889 AMES Toxicity: 0.074
Rat Oral Acute Toxicity: 0.159 Maximum Recommended Daily Dose: 0.571
Skin Sensitization: 0.031 Carcinogencity: 0.014
Eye Corrosion: 0.018 Eye Irritation: 0.494
Respiratory Toxicity: 0.955
*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
ENC002162 0.558 D0H2MO 0.289
ENC003849 0.552 D0W2EK 0.264
ENC003284 0.496 D04VIS 0.258
ENC002369 0.496 D0Q4SD 0.246
ENC005250 0.475 D03ZZK 0.238
ENC003376 0.403 D06IIB 0.237
ENC003564 0.376 D02QJH 0.234
ENC005965 0.358 D02JNM 0.232
ENC002033 0.341 D03MTN 0.232
ENC001949 0.341 D0P0HT 0.231
*Note: the compound similarity was calculated by RDKIT.