Natural Product: ENC003926

NPs Basic Information

Download MOL File
Name
Amestolkolide D
Molecular Formula C29H36O9
IUPAC Name*
[(1R,2S,12S,14R,17R,19R,21S)-2,6,6,14,19-pentamethyl-3,8,15,20-tetraoxo-7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,10-dien-11-yl]methyl 3-methylbutanoate
SMILES
C[C@@H]1C(=O)[C@@H]2[C@@H]3[C@H](O1)OC(=O)[C@@]3(C[C@@H]4[C@@]2(C(=O)C=C5C(=C4COC(=O)CC(C)C)CC(=O)OC5(C)C)C)C
InChI
InChI=1S/C29H36O9/c1-13(2)8-20(31)35-12-16-15-9-21(32)38-27(4,5)17(15)10-19(30)29(7)18(16)11-28(6)23-22(29)24(33)14(3)36-25(23)37-26(28)34/h10,13-14,18,22-23,25H,8-9,11-12H2,1-7H3/t14-,18+,22+,23-,25-,28-,29-/m1/s1
InChIKey
XJSNMILPWDUZGX-BWTYFMBNSA-N
Synonyms
Amestolkolide D
CAS NA
PubChem CID 139590898
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Furopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Furopyrans

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: 528.6 ALogp: 1.5
HBD: 0 HBA: 9
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 122.0 Aromatic Rings: 5
Heavy Atoms: 38 QED Weighted: 0.393

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.145 MDCK Permeability: 0.00002320
Pgp-inhibitor: 0.996 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.119 20% Bioavailability (F20%): 0.742
30% Bioavailability (F30%): 0.916

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.804 Plasma Protein Binding (PPB): 66.78%
Volume Distribution (VD): 0.515 Fu: 39.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.087
CYP2C19-inhibitor: 0.195 CYP2C19-substrate: 0.27
CYP2C9-inhibitor: 0.283 CYP2C9-substrate: 0.033
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.033
CYP3A4-inhibitor: 0.563 CYP3A4-substrate: 0.671

ADMET: Excretion

Clearance (CL): 10.866 Half-life (T1/2): 0.675

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.065
Drug-inuced Liver Injury (DILI): 0.879 AMES Toxicity: 0.042
Rat Oral Acute Toxicity: 0.883 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.746 Carcinogencity: 0.715
Eye Corrosion: 0.992 Eye Irritation: 0.454
Respiratory Toxicity: 0.954
*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
ENC003925 0.849 D0K7HU 0.220
ENC004709 0.757 D09WYX 0.218
ENC002931 0.541 D03ZZK 0.217
ENC005628 0.532 D0Y2YP 0.216
ENC003927 0.350 D0Q4SD 0.216
ENC005629 0.336 D0D2TN 0.215
ENC003843 0.303 D02JNM 0.211
ENC003847 0.281 D09HNR 0.209
ENC003846 0.278 D05AFC 0.207
ENC002162 0.275 D0X4RS 0.207
*Note: the compound similarity was calculated by RDKIT.