Natural Product: ENC002361

NPs Basic Information

Download MOL File
Name
(-)-4,6'-Anhydrooxysporidinone
Molecular Formula C28H41NO5
IUPAC Name*
(5aR,9aS)-4-[(2S,5R,6R)-6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-9a-hydroxy-2-methyl-5a,6,8,9-tetrahydro-[1]benzofuro[3,2-c]pyridine-3,7-dione
SMILES
CCC(C)CC(C)/C=C(\C)/[C@H]1[C@@H](CC[C@H](O1)C2=C3C(=CN(C2=O)C)[C@]4(CCC(=O)C[C@H]4O3)O)C
InChI
InChI=1S/C28H41NO5/c1-7-16(2)12-17(3)13-19(5)25-18(4)8-9-22(33-25)24-26-21(15-29(6)27(24)31)28(32)11-10-20(30)14-23(28)34-26/h13,15-18,22-23,25,32H,7-12,14H2,1-6H3/b19-13+/t16?,17?,18-,22+,23-,25-,28+/m1/s1
InChIKey
HIEAPHJQEBHMLL-YKXVSDKYSA-N
Synonyms
(-)-4,6'-anhydrooxysporidinone
CAS NA
PubChem CID 16109804
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: Terpene glycosides
          • Direct Parent: Terpene glycosides

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: 471.6 ALogp: 3.4
HBD: 1 HBA: 5
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 76.1 Aromatic Rings: 4
Heavy Atoms: 34 QED Weighted: 0.568

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.718 MDCK Permeability: 0.00001430
Pgp-inhibitor: 0.982 Pgp-substrate: 0.589
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.964

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.705 Plasma Protein Binding (PPB): 90.46%
Volume Distribution (VD): 1.991 Fu: 2.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.033 CYP1A2-substrate: 0.841
CYP2C19-inhibitor: 0.392 CYP2C19-substrate: 0.95
CYP2C9-inhibitor: 0.494 CYP2C9-substrate: 0.763
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.371
CYP3A4-inhibitor: 0.701 CYP3A4-substrate: 0.883

ADMET: Excretion

Clearance (CL): 8.127 Half-life (T1/2): 0.096

ADMET: Toxicity

hERG Blockers: 0.109 Human Hepatotoxicity (H-HT): 0.946
Drug-inuced Liver Injury (DILI): 0.334 AMES Toxicity: 0.064
Rat Oral Acute Toxicity: 0.949 Maximum Recommended Daily Dose: 0.952
Skin Sensitization: 0.138 Carcinogencity: 0.069
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.905
*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
ENC002822 0.781 D0W2EK 0.247
ENC004957 0.547 D02IQY 0.225
ENC003476 0.538 D04JHN 0.224
ENC003004 0.538 D0I2SD 0.220
ENC005829 0.508 D0L7AS 0.219
ENC004958 0.376 D0X5KF 0.219
ENC002816 0.314 D06YFA 0.218
ENC004573 0.310 D05AFC 0.217
ENC003638 0.296 D03SKD 0.215
ENC003489 0.289 D0PG8O 0.215
*Note: the compound similarity was calculated by RDKIT.