Natural Product: ENC004549

NPs Basic Information

Download MOL File
Name
Xylarioxide E
Molecular Formula C34H56O11
IUPAC Name*
8,9-dihydroxy-15-[3-hydroxy-5,6-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,16-dimethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadec-10-en-5-one
SMILES
CC(C)C(C)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(C)C1CCC2C3=CC(O)C4(O)COC(=O)CCC4(C)C3CCC21C
InChI
InChI=1S/C34H56O11/c1-16(2)17(3)30(45-31-29(41)28(40)27(39)23(14-35)44-31)26(38)18(4)20-7-8-21-19-13-24(36)34(42)15-43-25(37)10-12-33(34,6)22(19)9-11-32(20,21)5/h13,16-18,20-24,26-31,35-36,38-42H,7-12,14-15H2,1-6H3/t17-,18+,20-,21+,22+,23?,24+,26-,27?,28?,29?,30+,31?,32-,33-,34+/m1/s1
InChIKey
MKRVNLKFOISTFF-YOJMPLBKSA-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 glycosides
          • Direct Parent: Diterpene 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: 640.81 ALogp: 1.3
HBD: 7 HBA: 11
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 186.4 Aromatic Rings: 5
Heavy Atoms: 45 QED Weighted: 0.151

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.21 MDCK Permeability: 0.00011403
Pgp-inhibitor: 0.011 Pgp-substrate: 0.669
Human Intestinal Absorption (HIA): 0.925 20% Bioavailability (F20%): 0.042
30% Bioavailability (F30%): 0.81

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.068 Plasma Protein Binding (PPB): 91.65%
Volume Distribution (VD): 0.767 Fu: 4.84%

ADMET: Metabolism

CYP1A2-inhibitor: 0.001 CYP1A2-substrate: 0.099
CYP2C19-inhibitor: 0.002 CYP2C19-substrate: 0.472
CYP2C9-inhibitor: 0.001 CYP2C9-substrate: 0.077
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.1
CYP3A4-inhibitor: 0.073 CYP3A4-substrate: 0.158

ADMET: Excretion

Clearance (CL): 1.584 Half-life (T1/2): 0.041

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.131
Drug-inuced Liver Injury (DILI): 0.048 AMES Toxicity: 0.095
Rat Oral Acute Toxicity: 0.545 Maximum Recommended Daily Dose: 0.033
Skin Sensitization: 0.004 Carcinogencity: 0.036
Eye Corrosion: 0.003 Eye Irritation: 0.003
Respiratory Toxicity: 0.878
*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
ENC004803 0.500 D04RYU 0.370
ENC004804 0.454 D0AR3J 0.347
ENC005438 0.454 D0S0NK 0.344
ENC004757 0.454 D0M2QH 0.331
ENC001984 0.454 D09HTS 0.319
ENC004550 0.448 D07TGN 0.310
ENC005016 0.444 D0SL2V 0.305
ENC001889 0.410 D0P6IK 0.300
ENC001769 0.410 D07ORO 0.278
ENC003121 0.378 D0M3QP 0.277
*Note: the compound similarity was calculated by RDKIT.