Natural Product: ENC002839

NPs Basic Information

Download MOL File
Name
(2Z,3E,5E,7E,9E,11E,13E)-2-(2,4-dimethylhexylidene)-14-[4-hydroxy-6-oxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-yl]-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid
Molecular Formula C34H44O10
IUPAC Name*
(2Z,3E,5E,7E,9E,11E,13E)-2-(2,4-dimethylhexylidene)-14-[4-hydroxy-6-oxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-yl]-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid
SMILES
CCC(C)CC(C)/C=C(/C=C(\C)/C=C/C=C/C=C/C=C/C=C/C1=CC(=C(C(=O)O1)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)\C(=O)O
InChI
InChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-26(36)28(34(42)43-25)32-31(39)30(38)29(37)27(20-35)44-32/h6-15,17-19,21,23,27,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17+,24-18-/t21?,23?,27-,29+,30+,31-,32+/m1/s1
InChIKey
YQULWNMZEPTDEC-KZQZVYFXSA-N
Synonyms
CHEMBL2016579; D8646-2-6
CAS NA
PubChem CID 56832636
ChEMBL ID CHEMBL2016579
*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: Terpene lactones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 612.7 ALogp: 5.2
HBD: 6 HBA: 10
Rotatable Bonds: 14 Lipinski's rule of five: Rejected
Polar Surface Area: 174.0 Aromatic Rings: 2
Heavy Atoms: 44 QED Weighted: 0.127

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.581 MDCK Permeability: 0.00000478
Pgp-inhibitor: 0.001 Pgp-substrate: 0.774
Human Intestinal Absorption (HIA): 0.935 20% Bioavailability (F20%): 0.95
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.016 Plasma Protein Binding (PPB): 88.18%
Volume Distribution (VD): 0.737 Fu: 3.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.468 CYP1A2-substrate: 0.025
CYP2C19-inhibitor: 0.182 CYP2C19-substrate: 0.058
CYP2C9-inhibitor: 0.731 CYP2C9-substrate: 0.995
CYP2D6-inhibitor: 0.524 CYP2D6-substrate: 0.918
CYP3A4-inhibitor: 0.085 CYP3A4-substrate: 0.053

ADMET: Excretion

Clearance (CL): 0.543 Half-life (T1/2): 0.682

ADMET: Toxicity

hERG Blockers: 0.211 Human Hepatotoxicity (H-HT): 0.884
Drug-inuced Liver Injury (DILI): 0.968 AMES Toxicity: 0.031
Rat Oral Acute Toxicity: 0.35 Maximum Recommended Daily Dose: 0.94
Skin Sensitization: 0.943 Carcinogencity: 0.288
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.835
*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.