Natural Product: ENC001937

NPs Basic Information

Download MOL File
Name
Melleolide K
Molecular Formula C23H27ClO6
IUPAC Name*
[(2R,2aS,4aS,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate
SMILES
CC1=C(C(=CC(=C1Cl)O)O)C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@H]4[C@@H]3CC(C4)(C)C)C=O)O)C
InChI
InChI=1S/C23H27ClO6/c1-11-18(15(26)6-16(27)19(11)24)20(28)30-17-9-22(4)14-8-21(2,3)7-12(14)5-13(10-25)23(17,22)29/h5-6,10,12,14,17,26-27,29H,7-9H2,1-4H3/t12-,14+,17-,22-,23+/m1/s1
InChIKey
UHFQTECWVLYLBG-PPUVGZBRSA-N
Synonyms
Melleolide K; [(2R,2As,4aS,7aS,7bR)-3-formyl-2a-hydroxy-6,6,7b-trimethyl-1,2,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-yl] 3-chloro-4,6-dihydroxy-2-methylbenzoate
CAS NA
PubChem CID 9910824
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Melleolides 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: 434.9 ALogp: 5.2
HBD: 3 HBA: 6
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 104.0 Aromatic Rings: 4
Heavy Atoms: 30 QED Weighted: 0.475

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.762 MDCK Permeability: 0.00002270
Pgp-inhibitor: 0.004 Pgp-substrate: 0.01
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.053
30% Bioavailability (F30%): 0.003

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.443 Plasma Protein Binding (PPB): 98.59%
Volume Distribution (VD): 1.118 Fu: 2.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.675 CYP1A2-substrate: 0.472
CYP2C19-inhibitor: 0.818 CYP2C19-substrate: 0.314
CYP2C9-inhibitor: 0.876 CYP2C9-substrate: 0.804
CYP2D6-inhibitor: 0.784 CYP2D6-substrate: 0.184
CYP3A4-inhibitor: 0.684 CYP3A4-substrate: 0.42

ADMET: Excretion

Clearance (CL): 5.808 Half-life (T1/2): 0.405

ADMET: Toxicity

hERG Blockers: 0.155 Human Hepatotoxicity (H-HT): 0.347
Drug-inuced Liver Injury (DILI): 0.182 AMES Toxicity: 0.203
Rat Oral Acute Toxicity: 0.068 Maximum Recommended Daily Dose: 0.959
Skin Sensitization: 0.77 Carcinogencity: 0.8
Eye Corrosion: 0.06 Eye Irritation: 0.776
Respiratory Toxicity: 0.911
*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.