Natural Product: ENC005988

NPs Basic Information

Download MOL File
Name
7-methoxy-13-dehydroxypaxilline
Molecular Formula C28H35NO4
IUPAC Name*
7-(2-hydroxypropan-2-yl)-5-methoxy-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-one
SMILES
COC12CCC3(C)C(CCC4Cc5c([nH]c6ccccc56)C43C)C1=CC(=O)C(C(C)(C)O)O2
InChI
InChI=1S/C28H35NO4/c1-25(2,31)24-22(30)15-20-19-11-10-16-14-18-17-8-6-7-9-21(17)29-23(18)27(16,4)26(19,3)12-13-28(20,32-5)33-24/h6-9,15-16,19,24,29,31H,10-14H2,1-5H3/t16-,19-,24-,26-,27+,28-/m0/s1
InChIKey
KGRLALMEBDDCIJ-FNIFYGCESA-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: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthopyrans

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: 449.59 ALogp: 4.8
HBD: 2 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 71.6 Aromatic Rings: 6
Heavy Atoms: 33 QED Weighted: 0.66

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.773 MDCK Permeability: 0.00001840
Pgp-inhibitor: 0.997 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.346

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.593 Plasma Protein Binding (PPB): 95.51%
Volume Distribution (VD): 2.308 Fu: 1.60%

ADMET: Metabolism

CYP1A2-inhibitor: 0.035 CYP1A2-substrate: 0.952
CYP2C19-inhibitor: 0.239 CYP2C19-substrate: 0.953
CYP2C9-inhibitor: 0.436 CYP2C9-substrate: 0.46
CYP2D6-inhibitor: 0.062 CYP2D6-substrate: 0.449
CYP3A4-inhibitor: 0.843 CYP3A4-substrate: 0.931

ADMET: Excretion

Clearance (CL): 11.262 Half-life (T1/2): 0.116

ADMET: Toxicity

hERG Blockers: 0.008 Human Hepatotoxicity (H-HT): 0.216
Drug-inuced Liver Injury (DILI): 0.53 AMES Toxicity: 0.925
Rat Oral Acute Toxicity: 0.929 Maximum Recommended Daily Dose: 0.273
Skin Sensitization: 0.128 Carcinogencity: 0.708
Eye Corrosion: 0.003 Eye Irritation: 0.027
Respiratory Toxicity: 0.978
*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.