Natural Product: ENC003244

NPs Basic Information

Download MOL File
Name
(3R,4R)-4-Hydroxy-de-O-methyllasiodiplodin
Molecular Formula C16H22O5
IUPAC Name*
(4R,5R)-5,14,16-trihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
SMILES
C[C@@H]1[C@@H](CCCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
InChI
InChI=1S/C16H22O5/c1-10-13(18)7-5-3-2-4-6-11-8-12(17)9-14(19)15(11)16(20)21-10/h8-10,13,17-19H,2-7H2,1H3/t10-,13-/m1/s1
InChIKey
ZTMGIUWYKJLEDJ-ZWNOBZJWSA-N
Synonyms
(3R,4R)-4-Hydroxy-de-O-methyllasiodiplodin
CAS NA
PubChem CID 102233599
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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

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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: 294.34 ALogp: 3.8
HBD: 3 HBA: 5
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 21 QED Weighted: 0.639

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.928 MDCK Permeability: 0.00002830
Pgp-inhibitor: 0.001 Pgp-substrate: 0.017
Human Intestinal Absorption (HIA): 0.021 20% Bioavailability (F20%): 0.986
30% Bioavailability (F30%): 0.987

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.421 Plasma Protein Binding (PPB): 94.74%
Volume Distribution (VD): 1.354 Fu: 4.52%

ADMET: Metabolism

CYP1A2-inhibitor: 0.959 CYP1A2-substrate: 0.591
CYP2C19-inhibitor: 0.566 CYP2C19-substrate: 0.068
CYP2C9-inhibitor: 0.336 CYP2C9-substrate: 0.942
CYP2D6-inhibitor: 0.932 CYP2D6-substrate: 0.388
CYP3A4-inhibitor: 0.422 CYP3A4-substrate: 0.082

ADMET: Excretion

Clearance (CL): 9.975 Half-life (T1/2): 0.845

ADMET: Toxicity

hERG Blockers: 0.047 Human Hepatotoxicity (H-HT): 0.085
Drug-inuced Liver Injury (DILI): 0.348 AMES Toxicity: 0.111
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.332
Skin Sensitization: 0.868 Carcinogencity: 0.039
Eye Corrosion: 0.025 Eye Irritation: 0.934
Respiratory Toxicity: 0.198
*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.