Natural Product: ENC003869

NPs Basic Information

Download MOL File
Name
Microsphaeropsisin C
Molecular Formula C15H20O4
IUPAC Name*
(3S,3aR,4aR,5R,9aS)-3a,9a-dihydroxy-3,4a,5-trimethyl-2,3,4,5-tetrahydrobenzo[f][1]benzofuran-6-one
SMILES
C[C@H]1CO[C@@]2([C@]1(C[C@@]3([C@H](C(=O)C=CC3=C2)C)C)O)O
InChI
InChI=1S/C15H20O4/c1-9-7-19-15(18)6-11-4-5-12(16)10(2)13(11,3)8-14(9,15)17/h4-6,9-10,17-18H,7-8H2,1-3H3/t9-,10-,13+,14+,15-/m0/s1
InChIKey
MYRFLPCACLVXHC-BZNWMUAVSA-N
Synonyms
Microsphaeropsisin C
CAS NA
PubChem CID 139590424
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthofurans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthofurans

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: 264.32 ALogp: 0.6
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 3
Heavy Atoms: 19 QED Weighted: 0.698

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.709 MDCK Permeability: 0.00002300
Pgp-inhibitor: 0.987 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.022 20% Bioavailability (F20%): 0.672
30% Bioavailability (F30%): 0.319

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.974 Plasma Protein Binding (PPB): 78.30%
Volume Distribution (VD): 2.157 Fu: 19.45%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.961
CYP2C19-inhibitor: 0.031 CYP2C19-substrate: 0.786
CYP2C9-inhibitor: 0.033 CYP2C9-substrate: 0.033
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.112
CYP3A4-inhibitor: 0.263 CYP3A4-substrate: 0.572

ADMET: Excretion

Clearance (CL): 4.437 Half-life (T1/2): 0.54

ADMET: Toxicity

hERG Blockers: 0.12 Human Hepatotoxicity (H-HT): 0.399
Drug-inuced Liver Injury (DILI): 0.094 AMES Toxicity: 0.574
Rat Oral Acute Toxicity: 0.953 Maximum Recommended Daily Dose: 0.906
Skin Sensitization: 0.948 Carcinogencity: 0.821
Eye Corrosion: 0.005 Eye Irritation: 0.12
Respiratory Toxicity: 0.964
*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.