NPs Basic Information

Name
Rhizophol B
Molecular Formula C22H22O6
IUPAC Name*
8-hydroxy-3-methyl-2-[2-[(2R)-oxiran-2-yl]propan-2-yloxy]-1-propanoylxanthen-9-one
SMILES
CCC(=O)C1=C(C(=CC2=C1C(=O)C3=C(C=CC=C3O2)O)C)OC(C)(C)[C@H]4CO4
InChI
InChI=1S/C22H22O6/c1-5-12(23)18-19-15(27-14-8-6-7-13(24)17(14)20(19)25)9-11(2)21(18)28-22(3,4)16-10-26-16/h6-9,16,24H,5,10H2,1-4H3/t16-/m1/s1
InChIKey
SZHGDNPHWKQUIJ-MRXNPFEDSA-N
Synonyms
Rhizophol B
CAS NA
PubChem CID 146682296
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: Xanthones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 382.4 ALogp: 4.0
HBD: 1 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 85.4 Aromatic Rings: 4
Heavy Atoms: 28 QED Weighted: 0.39

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.831 MDCK Permeability: 0.00001600
Pgp-inhibitor: 0.08 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.025

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.045 Plasma Protein Binding (PPB): 95.72%
Volume Distribution (VD): 0.611 Fu: 2.29%

ADMET: Metabolism

CYP1A2-inhibitor: 0.789 CYP1A2-substrate: 0.907
CYP2C19-inhibitor: 0.624 CYP2C19-substrate: 0.132
CYP2C9-inhibitor: 0.876 CYP2C9-substrate: 0.591
CYP2D6-inhibitor: 0.549 CYP2D6-substrate: 0.295
CYP3A4-inhibitor: 0.331 CYP3A4-substrate: 0.409

ADMET: Excretion

Clearance (CL): 1.814 Half-life (T1/2): 0.113

ADMET: Toxicity

hERG Blockers: 0.044 Human Hepatotoxicity (H-HT): 0.927
Drug-inuced Liver Injury (DILI): 0.963 AMES Toxicity: 0.659
Rat Oral Acute Toxicity: 0.501 Maximum Recommended Daily Dose: 0.908
Skin Sensitization: 0.43 Carcinogencity: 0.77
Eye Corrosion: 0.004 Eye Irritation: 0.167
Respiratory Toxicity: 0.375
*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.