Natural Product: ENC004412

NPs Basic Information

Download MOL File
Name
Harzianol J
Molecular Formula C20H30O2
IUPAC Name*
(1R,4R,5R,8S,9S,11S,14R)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadecane-6,12-dione
SMILES
C[C@@H]1CC[C@]23[C@@H](CC(=O)[C@H](C2(C)C)C[C@H]3[C@]4([C@@H]1C(=O)C4)C)C
InChI
InChI=1S/C20H30O2/c1-11-6-7-20-12(2)8-14(21)13(18(20,3)4)9-16(20)19(5)10-15(22)17(11)19/h11-13,16-17H,6-10H2,1-5H3/t11-,12-,13-,16+,17+,19+,20-/m1/s1
InChIKey
LAJFFIPLIOGVIR-PKKSIDJUSA-N
Synonyms
Harzianol J
CAS NA
PubChem CID 156582619
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Ketones

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: 302.5 ALogp: 4.0
HBD: 0 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 34.1 Aromatic Rings: 4
Heavy Atoms: 22 QED Weighted: 0.642

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.895 MDCK Permeability: 0.00002110
Pgp-inhibitor: 0.27 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.945

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.938 Plasma Protein Binding (PPB): 81.71%
Volume Distribution (VD): 1.041 Fu: 19.65%

ADMET: Metabolism

CYP1A2-inhibitor: 0.05 CYP1A2-substrate: 0.396
CYP2C19-inhibitor: 0.126 CYP2C19-substrate: 0.904
CYP2C9-inhibitor: 0.335 CYP2C9-substrate: 0.173
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.523
CYP3A4-inhibitor: 0.501 CYP3A4-substrate: 0.369

ADMET: Excretion

Clearance (CL): 15.763 Half-life (T1/2): 0.267

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.239
Drug-inuced Liver Injury (DILI): 0.089 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.925 Maximum Recommended Daily Dose: 0.831
Skin Sensitization: 0.187 Carcinogencity: 0.204
Eye Corrosion: 0.35 Eye Irritation: 0.341
Respiratory Toxicity: 0.896
*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.