Natural Product: ENC004339

NPs Basic Information

Download MOL File
Name
Pyrenosetin D
Molecular Formula C25H35NO6
IUPAC Name*
(1S,2R,3S,5S,6R,9S,11R,12S,15S,17R)-5-hydroxy-6-(hydroxymethyl)-7,11,15,19-tetramethyl-3-(2-oxopropyl)-4-oxa-7-azapentacyclo[9.8.0.02,9.05,9.012,17]nonadec-18-ene-8,10-dione
SMILES
C[C@H]1CC[C@H]2[C@H](C1)C=C([C@H]3[C@@]2(C(=O)[C@@]45[C@@H]3[C@@H](O[C@@]4([C@H](N(C5=O)C)CO)O)CC(=O)C)C)C
InChI
InChI=1S/C25H35NO6/c1-12-6-7-16-15(8-12)9-13(2)19-20-17(10-14(3)28)32-25(31)18(11-27)26(5)22(30)24(20,25)21(29)23(16,19)4/h9,12,15-20,27,31H,6-8,10-11H2,1-5H3/t12-,15+,16-,17-,18+,19+,20+,23+,24+,25+/m0/s1
InChIKey
VGSLZTMSEGAQSR-AOIDCAQBSA-N
Synonyms
Pyrenosetin D
CAS NA
PubChem CID 156581964
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Furopyrroles
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Furopyrroles

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: 445.5 ALogp: 1.3
HBD: 2 HBA: 6
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 5
Heavy Atoms: 32 QED Weighted: 0.51

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.221 MDCK Permeability: 0.00003020
Pgp-inhibitor: 0.988 Pgp-substrate: 0.996
Human Intestinal Absorption (HIA): 0.775 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.971

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.69 Plasma Protein Binding (PPB): 51.47%
Volume Distribution (VD): 0.446 Fu: 44.02%

ADMET: Metabolism

CYP1A2-inhibitor: 0.01 CYP1A2-substrate: 0.356
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.877
CYP2C9-inhibitor: 0.016 CYP2C9-substrate: 0.016
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.099
CYP3A4-inhibitor: 0.352 CYP3A4-substrate: 0.797

ADMET: Excretion

Clearance (CL): 11.367 Half-life (T1/2): 0.524

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.182
Drug-inuced Liver Injury (DILI): 0.083 AMES Toxicity: 0.04
Rat Oral Acute Toxicity: 0.362 Maximum Recommended Daily Dose: 0.108
Skin Sensitization: 0.639 Carcinogencity: 0.818
Eye Corrosion: 0.039 Eye Irritation: 0.016
Respiratory Toxicity: 0.806
*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.