Natural Product: ENC003793

NPs Basic Information

Download MOL File
Name
Geoxantether B
Molecular Formula C24H24O3
IUPAC Name*
2-[(2,7-dimethyl-9H-xanthen-4-yl)methoxymethyl]-4-methylphenol
SMILES
CC1=CC2=C(C=C1)OC3=C(C2)C=C(C=C3COCC4=C(C=CC(=C4)C)O)C
InChI
InChI=1S/C24H24O3/c1-15-4-6-22(25)20(9-15)13-26-14-21-11-17(3)10-19-12-18-8-16(2)5-7-23(18)27-24(19)21/h4-11,25H,12-14H2,1-3H3
InChIKey
NFLXOLFVSCCVDT-UHFFFAOYSA-N
Synonyms
Geoxantether B
CAS NA
PubChem CID 139588421
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthenes

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: 360.4 ALogp: 5.3
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 38.7 Aromatic Rings: 4
Heavy Atoms: 27 QED Weighted: 0.495

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.294 MDCK Permeability: 0.00002060
Pgp-inhibitor: 0.911 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.537

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.115 Plasma Protein Binding (PPB): 100.15%
Volume Distribution (VD): 0.514 Fu: 1.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.161 CYP1A2-substrate: 0.907
CYP2C19-inhibitor: 0.825 CYP2C19-substrate: 0.252
CYP2C9-inhibitor: 0.41 CYP2C9-substrate: 0.149
CYP2D6-inhibitor: 0.144 CYP2D6-substrate: 0.928
CYP3A4-inhibitor: 0.201 CYP3A4-substrate: 0.854

ADMET: Excretion

Clearance (CL): 8.968 Half-life (T1/2): 0.456

ADMET: Toxicity

hERG Blockers: 0.048 Human Hepatotoxicity (H-HT): 0.129
Drug-inuced Liver Injury (DILI): 0.297 AMES Toxicity: 0.305
Rat Oral Acute Toxicity: 0.136 Maximum Recommended Daily Dose: 0.938
Skin Sensitization: 0.93 Carcinogencity: 0.611
Eye Corrosion: 0.003 Eye Irritation: 0.915
Respiratory Toxicity: 0.096
*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.