Natural Product: ENC003035

NPs Basic Information

Download MOL File
Name
Cladosporin B
Molecular Formula C22H22N2O4S2
IUPAC Name*
[(1R,4S,5S,11R)-1,11-bis(methylsulfanyl)-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-6,8,14,16,18-pentaen-5-yl] acetate
SMILES
CC(=O)O[C@H]1C=CC=C2[C@@H]1N3C(=O)[C@@]4(CC5=CC=CC=C5N4C(=O)[C@@]3(C2)SC)SC
InChI
InChI=1S/C22H22N2O4S2/c1-13(25)28-17-10-6-8-15-12-22(30-3)19(26)23-16-9-5-4-7-14(16)11-21(23,29-2)20(27)24(22)18(15)17/h4-10,17-18H,11-12H2,1-3H3/t17-,18-,21+,22+/m0/s1
InChIKey
ZHUVKAWBEQDOLB-MOXQZVSFSA-N
Synonyms
Cladosporin B
CAS NA
PubChem CID 86290841
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indolecarboxylic acids an
          • Direct Parent: Indolecarboxylic acids an

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: 442.6 ALogp: 2.4
HBD: 0 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 118.0 Aromatic Rings: 5
Heavy Atoms: 30 QED Weighted: 0.668

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.842 MDCK Permeability: 0.00002560
Pgp-inhibitor: 0.997 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.602 Plasma Protein Binding (PPB): 93.92%
Volume Distribution (VD): 1.207 Fu: 10.20%

ADMET: Metabolism

CYP1A2-inhibitor: 0.041 CYP1A2-substrate: 0.089
CYP2C19-inhibitor: 0.841 CYP2C19-substrate: 0.942
CYP2C9-inhibitor: 0.943 CYP2C9-substrate: 0.117
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.072
CYP3A4-inhibitor: 0.817 CYP3A4-substrate: 0.974

ADMET: Excretion

Clearance (CL): 6.608 Half-life (T1/2): 0.609

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.262
Drug-inuced Liver Injury (DILI): 0.988 AMES Toxicity: 0.029
Rat Oral Acute Toxicity: 0.858 Maximum Recommended Daily Dose: 0.703
Skin Sensitization: 0.801 Carcinogencity: 0.874
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.83
*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.