Natural Product: ENC005769

NPs Basic Information

Download MOL File
Name
Xenoacremone G
Molecular Formula C29H33NO4
IUPAC Name*
13-ethenyl-19-hydroxy-5,7-dimethyl-2-oxa-18-azahexacyclo[19.2.2.13,10.116,19.04,9.014,27]heptacosa-1(23),11,16(26),21,24-pentaene-15,17-dione
SMILES
C=CC1C=CC2C3CC(C)CC(C)C3C3Oc4ccc(cc4)CC4(O)C=C(C(=O)N4)C(=O)C1C23
InChI
InChI=1S/C29H33NO4/c1-4-18-7-10-20-21-12-15(2)11-16(3)23(21)27-25(20)24(18)26(31)22-14-29(33,30-28(22)32)13-17-5-8-19(34-27)9-6-17/h4-10,14-16,18,20-21,23-25,27,33H,1,11-13H2,2-3H3,(H,30,32)/t15-,16+,18-,20-,21+,23-,24-,25+,27-,29-/m1/s1
InChIKey
QRNDDJJVIFLUFC-JWXOWHJWSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Macrolactams
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Macrolactams

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: 459.59 ALogp: 3.8
HBD: 2 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 75.6 Aromatic Rings: 7
Heavy Atoms: 34 QED Weighted: 0.479

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.706 MDCK Permeability: 0.00017162
Pgp-inhibitor: 0.904 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.088 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.654 Plasma Protein Binding (PPB): 99.58%
Volume Distribution (VD): 1.979 Fu: 1.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.15 CYP1A2-substrate: 0.826
CYP2C19-inhibitor: 0.865 CYP2C19-substrate: 0.853
CYP2C9-inhibitor: 0.801 CYP2C9-substrate: 0.1
CYP2D6-inhibitor: 0.12 CYP2D6-substrate: 0.254
CYP3A4-inhibitor: 0.968 CYP3A4-substrate: 0.858

ADMET: Excretion

Clearance (CL): 3.296 Half-life (T1/2): 0.039

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.033
Drug-inuced Liver Injury (DILI): 0.892 AMES Toxicity: 0.129
Rat Oral Acute Toxicity: 0.93 Maximum Recommended Daily Dose: 0.953
Skin Sensitization: 0.025 Carcinogencity: 0.08
Eye Corrosion: 0.003 Eye Irritation: 0.006
Respiratory Toxicity: 0.92
*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.