Natural Product: ENC005055

NPs Basic Information

Download MOL File
Name
Septoreremophilane B
Molecular Formula C15H20O4
IUPAC Name*
3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-8-one
SMILES
C=C1COC2(O)C=C3C(=O)CCC(C)C3(C)CC12O
InChI
InChI=1S/C15H20O4/c1-9-4-5-12(16)11-6-15(18)14(17,8-13(9,11)3)10(2)7-19-15/h6,9,17-18H,2,4-5,7-8H2,1,3H3/t9-,13+,14+,15-/m0/s1
InChIKey
YFLXBCBXTNHPLH-MOZUYYIMSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: 1.3
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: 0.655

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.631 MDCK Permeability: 0.00002390
Pgp-inhibitor: 0.011 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.016 20% Bioavailability (F20%): 0.054
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.979 Plasma Protein Binding (PPB): 60.58%
Volume Distribution (VD): 0.972 Fu: 51.74%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.969
CYP2C19-inhibitor: 0.047 CYP2C19-substrate: 0.812
CYP2C9-inhibitor: 0.086 CYP2C9-substrate: 0.046
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.125
CYP3A4-inhibitor: 0.092 CYP3A4-substrate: 0.927

ADMET: Excretion

Clearance (CL): 4.719 Half-life (T1/2): 0.236

ADMET: Toxicity

hERG Blockers: 0.026 Human Hepatotoxicity (H-HT): 0.54
Drug-inuced Liver Injury (DILI): 0.072 AMES Toxicity: 0.761
Rat Oral Acute Toxicity: 0.882 Maximum Recommended Daily Dose: 0.766
Skin Sensitization: 0.232 Carcinogencity: 0.919
Eye Corrosion: 0.003 Eye Irritation: 0.043
Respiratory Toxicity: 0.944
*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.