NPs Basic Information

Name
(1S,2S)-2-[(2R,4Z,6E,8S,9R,13R,15R,16R)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
Molecular Formula C28H43NO6
IUPAC Name*
(1S,2S)-2-[(2R,4Z,6E,8S,9R,13R,15R,16R)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
SMILES
C[C@H]1C[C@H]([C@@H](CC(=O)O[C@H](C/C=C\C=C(\[C@H]([C@@H](CC(C1)C)C)O)/C#N)[C@H]2CCC[C@@H]2C(=O)O)O)C
InChI
InChI=1S/C28H43NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-15H2,1-4H3,(H,33,34)/b6-5-,21-8+/t17-,18?,19-,20-,22+,23+,24-,25-,27+/m1/s1
InChIKey
OJCKRNPLOZHAOU-MJQQLCDASA-N
Synonyms
Borrelidin; 7184-60-3
CAS 7184-60-3
PubChem CID 133655849
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolides and analogues
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolides and analogues

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: 489.6 ALogp: 5.6
HBD: 3 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 128.0 Aromatic Rings: 2
Heavy Atoms: 35 QED Weighted: 0.461

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.346 MDCK Permeability: 0.00001420
Pgp-inhibitor: 0.023 Pgp-substrate: 0.384
Human Intestinal Absorption (HIA): 0.206 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.94

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.029 Plasma Protein Binding (PPB): 98.76%
Volume Distribution (VD): 0.714 Fu: 2.59%

ADMET: Metabolism

CYP1A2-inhibitor: 0.035 CYP1A2-substrate: 0.078
CYP2C19-inhibitor: 0.045 CYP2C19-substrate: 0.64
CYP2C9-inhibitor: 0.523 CYP2C9-substrate: 0.706
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.038
CYP3A4-inhibitor: 0.441 CYP3A4-substrate: 0.202

ADMET: Excretion

Clearance (CL): 9.015 Half-life (T1/2): 0.876

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.969
Drug-inuced Liver Injury (DILI): 0.97 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.266 Maximum Recommended Daily Dose: 0.943
Skin Sensitization: 0.634 Carcinogencity: 0.202
Eye Corrosion: 0.005 Eye Irritation: 0.049
Respiratory Toxicity: 0.768
*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.