Natural Product: ENC005138

NPs Basic Information

Download MOL File
Name
12-keto-10,11-dehydrocurvularine
Molecular Formula C16H16O6
IUPAC Name*
13,15-dihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,8,11-trione
SMILES
CC1CCC(=O)C=CC(=O)c2c(O)cc(O)cc2CC(=O)O1
InChI
InChI=1S/C16H16O6/c1-9-2-3-11(17)4-5-13(19)16-10(7-15(21)22-9)6-12(18)8-14(16)20/h4-6,8-9,18,20H,2-3,7H2,1H3/b5-4+/t9-/m0/s1
InChIKey
FIUUIKLWOVOUAE-MOVJSRMASA-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

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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: 304.3 ALogp: 1.7
HBD: 2 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 100.9 Aromatic Rings: 2
Heavy Atoms: 22 QED Weighted: 0.713

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.151 MDCK Permeability: 0.00002530
Pgp-inhibitor: 0.026 Pgp-substrate: 0.6
Human Intestinal Absorption (HIA): 0.05 20% Bioavailability (F20%): 0.185
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.109 Plasma Protein Binding (PPB): 63.47%
Volume Distribution (VD): 0.571 Fu: 57.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.398 CYP1A2-substrate: 0.086
CYP2C19-inhibitor: 0.163 CYP2C19-substrate: 0.055
CYP2C9-inhibitor: 0.262 CYP2C9-substrate: 0.872
CYP2D6-inhibitor: 0.233 CYP2D6-substrate: 0.336
CYP3A4-inhibitor: 0.446 CYP3A4-substrate: 0.219

ADMET: Excretion

Clearance (CL): 15.796 Half-life (T1/2): 0.942

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.149
Drug-inuced Liver Injury (DILI): 0.559 AMES Toxicity: 0.144
Rat Oral Acute Toxicity: 0.021 Maximum Recommended Daily Dose: 0.925
Skin Sensitization: 0.72 Carcinogencity: 0.126
Eye Corrosion: 0.091 Eye Irritation: 0.418
Respiratory Toxicity: 0.819
*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.