Natural Product: ENC003804

NPs Basic Information

Download MOL File
Name
Conidiogenone I
Molecular Formula C20H32O3
IUPAC Name*
(1R,2R,3R,6R,9S,10S,11S,14R)-3-hydroxy-11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadecan-5-one
SMILES
C[C@H]1[C@@H](CC(=O)[C@]2([C@@]13C[C@]4(CC[C@]([C@H]4[C@@H]3CC2)(C)CO)C)C)O
InChI
InChI=1S/C20H32O3/c1-12-14(22)9-15(23)19(4)6-5-13-16-17(2,10-20(12,13)19)7-8-18(16,3)11-21/h12-14,16,21-22H,5-11H2,1-4H3/t12-,13-,14+,16-,17+,18+,19-,20-/m0/s1
InChIKey
OSAXTPCZBXLUPQ-BQRZXHGPSA-N
Synonyms
Conidiogenone I; CHEMBL4209351
CAS NA
PubChem CID 139588589
ChEMBL ID CHEMBL4209351
*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: Sesquiterpenoids

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: 320.5 ALogp: 3.2
HBD: 2 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 4
Heavy Atoms: 23 QED Weighted: 0.769

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.766 MDCK Permeability: 0.00001760
Pgp-inhibitor: 0.01 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.428

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.873 Plasma Protein Binding (PPB): 73.73%
Volume Distribution (VD): 0.662 Fu: 18.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.021 CYP1A2-substrate: 0.645
CYP2C19-inhibitor: 0.037 CYP2C19-substrate: 0.894
CYP2C9-inhibitor: 0.083 CYP2C9-substrate: 0.114
CYP2D6-inhibitor: 0.009 CYP2D6-substrate: 0.104
CYP3A4-inhibitor: 0.903 CYP3A4-substrate: 0.529

ADMET: Excretion

Clearance (CL): 6.6 Half-life (T1/2): 0.711

ADMET: Toxicity

hERG Blockers: 0.204 Human Hepatotoxicity (H-HT): 0.269
Drug-inuced Liver Injury (DILI): 0.144 AMES Toxicity: 0.023
Rat Oral Acute Toxicity: 0.116 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.651 Carcinogencity: 0.235
Eye Corrosion: 0.256 Eye Irritation: 0.433
Respiratory Toxicity: 0.962
*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.