Natural Product: ENC004710

NPs Basic Information

Download MOL File
Name
Drechmerin A
Molecular Formula C28H39NO3
IUPAC Name*
7-(2-hydroxypropan-2-yl)-1,2,10-trimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-16(24),17,19,21-tetraen-9-ol
SMILES
CC(C)(O)C1CC(O)C2(C)C(CCC3(C)C2CCC2Cc4c([nH]c5ccccc45)C23C)O1
InChI
InChI=1S/C28H39NO3/c1-25(2,31)23-15-21(30)27(4)20-11-10-16-14-18-17-8-6-7-9-19(17)29-24(18)28(16,5)26(20,3)13-12-22(27)32-23/h6-9,16,20-23,29-31H,10-15H2,1-5H3/t16-,20+,21+,22?,23-,26-,27+,28+/m0/s1
InChIKey
SVYIMXYKHRBHSG-BPZSUSCRSA-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: 437.62 ALogp: 5.1
HBD: 3 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 65.5 Aromatic Rings: 6
Heavy Atoms: 32 QED Weighted: 0.558

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.847 MDCK Permeability: 0.00001620
Pgp-inhibitor: 0.982 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.066
30% Bioavailability (F30%): 0.297

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.774 Plasma Protein Binding (PPB): 95.37%
Volume Distribution (VD): 1.558 Fu: 2.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.045 CYP1A2-substrate: 0.406
CYP2C19-inhibitor: 0.052 CYP2C19-substrate: 0.903
CYP2C9-inhibitor: 0.15 CYP2C9-substrate: 0.717
CYP2D6-inhibitor: 0.052 CYP2D6-substrate: 0.813
CYP3A4-inhibitor: 0.278 CYP3A4-substrate: 0.677

ADMET: Excretion

Clearance (CL): 9.853 Half-life (T1/2): 0.039

ADMET: Toxicity

hERG Blockers: 0.168 Human Hepatotoxicity (H-HT): 0.181
Drug-inuced Liver Injury (DILI): 0.024 AMES Toxicity: 0.026
Rat Oral Acute Toxicity: 0.204 Maximum Recommended Daily Dose: 0.831
Skin Sensitization: 0.445 Carcinogencity: 0.03
Eye Corrosion: 0.003 Eye Irritation: 0.021
Respiratory Toxicity: 0.959
*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.