Natural Product: ENC003422

NPs Basic Information

Download MOL File
Name
Decaturin E
Molecular Formula C30H37NO4
IUPAC Name*
(2S,4aS,4bR,8S,8aR,10aR)-2-hydroxy-1,1,4a,7,8a-pentamethyl-6'-pyridin-3-ylspiro[2,3,4,4b,5,9,10,10a-octahydrophenanthrene-8,2'-3H-furo[3,2-c]pyran]-4'-one
SMILES
CC1=CC[C@@H]2[C@]3(CC[C@@H](C([C@@H]3CC[C@]2([C@]14CC5=C(O4)C=C(OC5=O)C6=CN=CC=C6)C)(C)C)O)C
InChI
InChI=1S/C30H37NO4/c1-18-8-9-24-28(4)12-11-25(32)27(2,3)23(28)10-13-29(24,5)30(18)16-20-22(35-30)15-21(34-26(20)33)19-7-6-14-31-17-19/h6-8,14-15,17,23-25,32H,9-13,16H2,1-5H3/t23-,24+,25-,28-,29+,30-/m0/s1
InChIKey
KDGKESZIIPJZDE-NJPSTFMDSA-N
Synonyms
Decaturin E; CHEMBL4761082; J3.516.334D
CAS NA
PubChem CID 132562212
ChEMBL ID CHEMBL4761082
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene lactones
          • Direct Parent: Diterpene lactones

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: 475.6 ALogp: 5.1
HBD: 1 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 68.6 Aromatic Rings: 6
Heavy Atoms: 35 QED Weighted: 0.511

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.922 MDCK Permeability: 0.00003090
Pgp-inhibitor: 0.984 Pgp-substrate: 0.026
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.863
30% Bioavailability (F30%): 0.986

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.355 Plasma Protein Binding (PPB): 94.59%
Volume Distribution (VD): 2.435 Fu: 4.91%

ADMET: Metabolism

CYP1A2-inhibitor: 0.183 CYP1A2-substrate: 0.399
CYP2C19-inhibitor: 0.42 CYP2C19-substrate: 0.762
CYP2C9-inhibitor: 0.831 CYP2C9-substrate: 0.313
CYP2D6-inhibitor: 0.045 CYP2D6-substrate: 0.62
CYP3A4-inhibitor: 0.915 CYP3A4-substrate: 0.416

ADMET: Excretion

Clearance (CL): 8.425 Half-life (T1/2): 0.201

ADMET: Toxicity

hERG Blockers: 0.673 Human Hepatotoxicity (H-HT): 0.431
Drug-inuced Liver Injury (DILI): 0.336 AMES Toxicity: 0.004
Rat Oral Acute Toxicity: 0.453 Maximum Recommended Daily Dose: 0.949
Skin Sensitization: 0.258 Carcinogencity: 0.025
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.972
*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.