NPs Basic Information

Name
Chermesin D
Molecular Formula C25H34O5
IUPAC Name*
3'a,4,4',4a,7,7',8'-heptamethyl-3,6'-dioxospiro[1,2,4,5,7,8a-hexahydronaphthalene-8,2'-3H-1-benzofuran]-5'-carboxylicacid
SMILES
CC1=C2OC3(CC2(C)C(C)=C(C(=O)O)C1=O)C(C)CCC1C(C)(C)C(=O)CCC13C
InChI
InChI=1S/C25H34O5/c1-13-8-9-16-22(4,5)17(26)10-11-24(16,7)25(13)12-23(6)15(3)18(21(28)29)19(27)14(2)20(23)30-25/h13,16H,8-12H2,1-7H3,(H,28,29)/t13-,16-,23+,24-,25-/m0/s1
InChIKey
YBYNSKQXIRSCQF-CQOOHDILSA-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: Benzofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzofurans

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: 414.54 ALogp: 4.9
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 80.7 Aromatic Rings: 4
Heavy Atoms: 30 QED Weighted: 0.593

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.235 MDCK Permeability: 0.00001920
Pgp-inhibitor: 0.61 Pgp-substrate: 0.023
Human Intestinal Absorption (HIA): 0.028 20% Bioavailability (F20%): 0.232
30% Bioavailability (F30%): 0.948

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.023 Plasma Protein Binding (PPB): 91.89%
Volume Distribution (VD): 0.904 Fu: 4.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.022 CYP1A2-substrate: 0.943
CYP2C19-inhibitor: 0.108 CYP2C19-substrate: 0.829
CYP2C9-inhibitor: 0.459 CYP2C9-substrate: 0.462
CYP2D6-inhibitor: 0.287 CYP2D6-substrate: 0.123
CYP3A4-inhibitor: 0.591 CYP3A4-substrate: 0.514

ADMET: Excretion

Clearance (CL): 4.64 Half-life (T1/2): 0.331

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.565
Drug-inuced Liver Injury (DILI): 0.963 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.38 Maximum Recommended Daily Dose: 0.157
Skin Sensitization: 0.024 Carcinogencity: 0.173
Eye Corrosion: 0.003 Eye Irritation: 0.019
Respiratory Toxicity: 0.97
*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.