Natural Product: ENC006130

NPs Basic Information

Download MOL File
Name
24-α-D-glucosyl-(-)-terpestacin
Molecular Formula C31H48O9
IUPAC Name*
5,17-dihydroxy-4,8,12,15-tetramethyl-18-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]bicyclo[13.3.0]octadeca-3,8,12,17-tetraen-16-one
SMILES
CC1=CCC2(C)C(=O)C(O)=C(C(C)COC3OC(CO)C(O)C(O)C3O)C2CC=C(C)C(O)CCC(C)=CCC1
InChI
InChI=1S/C31H48O9/c1-17-7-6-8-18(2)13-14-31(5)21(11-10-19(3)22(33)12-9-17)24(26(35)29(31)38)20(4)16-39-30-28(37)27(36)25(34)23(15-32)40-30/h7,10,13,20-23,25,27-28,30,32-37H,6,8-9,11-12,14-16H2,1-5H3/b17-7+,18-13+,19-10+/t20-,21-,22+,23-,25-,27+,28-,30+,31+/m1/s1
InChIKey
RVSWMQVCYJCHMC-MEDLHAJDSA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbohydrates and carbohy
          • Direct Parent: O-glycosyl compounds

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: 564.72 ALogp: 3.0
HBD: 6 HBA: 9
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 156.9 Aromatic Rings: 3
Heavy Atoms: 40 QED Weighted: 0.273

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.282 MDCK Permeability: 0.00000913
Pgp-inhibitor: 0.98 Pgp-substrate: 0.075
Human Intestinal Absorption (HIA): 0.944 20% Bioavailability (F20%): 0.297
30% Bioavailability (F30%): 0.96

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.09 Plasma Protein Binding (PPB): 84.74%
Volume Distribution (VD): 1.61 Fu: 8.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.117
CYP2C19-inhibitor: 0.008 CYP2C19-substrate: 0.269
CYP2C9-inhibitor: 0.002 CYP2C9-substrate: 0.151
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.077
CYP3A4-inhibitor: 0.039 CYP3A4-substrate: 0.222

ADMET: Excretion

Clearance (CL): 1.386 Half-life (T1/2): 0.074

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.373
Drug-inuced Liver Injury (DILI): 0.146 AMES Toxicity: 0.227
Rat Oral Acute Toxicity: 0.193 Maximum Recommended Daily Dose: 0.702
Skin Sensitization: 0.125 Carcinogencity: 0.596
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.435
*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
ENC001882 0.676 D0S0NK 0.356
ENC002974 0.676 D06BQU 0.283
ENC003560 0.676 D0T5BC 0.269
ENC003210 0.644 D04RYU 0.268
ENC005683 0.602 D0I9HF 0.263
ENC004376 0.512 D0AR3J 0.257
ENC005685 0.488 D0TC7C 0.257
ENC004109 0.488 D06ALD 0.256
ENC005684 0.480 D0H3KI 0.241
ENC002993 0.344 D01TNW 0.240
*Note: the compound similarity was calculated by RDKIT.