Natural Product: ENC005825

NPs Basic Information

Download MOL File
Name
19-hydroxy-19,20-dihydrophomacin C
Molecular Formula C25H39NO5
IUPAC Name*
4,5-dihydroxy-7-(hydroxymethyl)-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
SMILES
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)CC(O)C(O)CC(CO)C1
InChI
InChI=1S/C25H39NO5/c1-13(2)6-19-23-16(5)15(4)9-18-8-14(3)7-17(12-27)10-20(28)21(29)11-22(30)25(18,23)24(31)26-19/h8-9,13,16-21,23,27-29H,6-7,10-12H2,1-5H3,(H,26,31)/b14-8+/t16-,17+,18+,19+,20+,21+,23+,25-/m1/s1
InChIKey
JEPMATUFQDEVNO-AYHVEROOSA-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: Alkaloids and derivatives
      • Class: Cytochalasans
        • Subclass: Aspochalasins
          • Direct Parent: Aspochalasins

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: 433.59 ALogp: 2.4
HBD: 4 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 106.9 Aromatic Rings: 3
Heavy Atoms: 31 QED Weighted: 0.404

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.907 MDCK Permeability: 0.00002330
Pgp-inhibitor: 0.002 Pgp-substrate: 0.865
Human Intestinal Absorption (HIA): 0.623 20% Bioavailability (F20%): 0.107
30% Bioavailability (F30%): 0.085

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.895 Plasma Protein Binding (PPB): 69.98%
Volume Distribution (VD): 0.852 Fu: 12.80%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.184
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.82
CYP2C9-inhibitor: 0.02 CYP2C9-substrate: 0.691
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.115
CYP3A4-inhibitor: 0.584 CYP3A4-substrate: 0.505

ADMET: Excretion

Clearance (CL): 11.246 Half-life (T1/2): 0.142

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.39
Drug-inuced Liver Injury (DILI): 0.047 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.837 Maximum Recommended Daily Dose: 0.121
Skin Sensitization: 0.038 Carcinogencity: 0.08
Eye Corrosion: 0.003 Eye Irritation: 0.007
Respiratory Toxicity: 0.966
*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.