Natural Product: ENC005850

NPs Basic Information

Download MOL File
Name
Macrosphelide B or isomer
Molecular Formula C16H20O8
IUPAC Name*
10-hydroxy-4,9,16-trimethyl-1,5,10-trioxacyclohexadeca-7,12-diene-2,6,11,15-tetrone
SMILES
CC1CC(=O)OC(C)C(=O)C=CC(=O)OC(C)C(O)C=CC(=O)O1
InChI
InChI=1S/C16H20O8/c1-9-8-16(21)24-11(3)13(18)5-7-15(20)23-10(2)12(17)4-6-14(19)22-9/h4-7,9-12,17H,8H2,1-3H3/b6-4+,7-5+
InChIKey
BUJQDSFTDISLDT-YDFGWWAZSA-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: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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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

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NPs Physi-Chem Properties

Molecular Weight: 340.33 ALogp: 0.2
HBD: 1 HBA: 8
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 116.2 Aromatic Rings: 1
Heavy Atoms: 24 QED Weighted: 0.504

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.543 MDCK Permeability: 0.00006630
Pgp-inhibitor: 0.971 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.85
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.975 Plasma Protein Binding (PPB): 65.93%
Volume Distribution (VD): 0.319 Fu: 32.62%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.076
CYP2C19-inhibitor: 0.033 CYP2C19-substrate: 0.059
CYP2C9-inhibitor: 0.016 CYP2C9-substrate: 0.139
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.12
CYP3A4-inhibitor: 0.095 CYP3A4-substrate: 0.282

ADMET: Excretion

Clearance (CL): 5.096 Half-life (T1/2): 0.961

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.044
Drug-inuced Liver Injury (DILI): 0.825 AMES Toxicity: 0.887
Rat Oral Acute Toxicity: 0.062 Maximum Recommended Daily Dose: 0.605
Skin Sensitization: 0.877 Carcinogencity: 0.866
Eye Corrosion: 0.734 Eye Irritation: 0.062
Respiratory Toxicity: 0.275
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.