NPs Basic Information

Name
Amestolkolide D
Molecular Formula C29H36O9
IUPAC Name*
[(1R,2S,12S,14R,17R,19R,21S)-2,6,6,14,19-pentamethyl-3,8,15,20-tetraoxo-7,16,18-trioxapentacyclo[12.6.1.02,12.05,10.017,21]henicosa-4,10-dien-11-yl]methyl 3-methylbutanoate
SMILES
C[C@@H]1C(=O)[C@@H]2[C@@H]3[C@H](O1)OC(=O)[C@@]3(C[C@@H]4[C@@]2(C(=O)C=C5C(=C4COC(=O)CC(C)C)CC(=O)OC5(C)C)C)C
InChI
InChI=1S/C29H36O9/c1-13(2)8-20(31)35-12-16-15-9-21(32)38-27(4,5)17(15)10-19(30)29(7)18(16)11-28(6)23-22(29)24(33)14(3)36-25(23)37-26(28)34/h10,13-14,18,22-23,25H,8-9,11-12H2,1-7H3/t14-,18+,22+,23-,25-,28-,29-/m1/s1
InChIKey
XJSNMILPWDUZGX-BWTYFMBNSA-N
Synonyms
Amestolkolide D
CAS NA
PubChem CID 139590898
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Furopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Furopyrans

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: 528.6 ALogp: 1.5
HBD: 0 HBA: 9
Rotatable Bonds: 5 Lipinski's rule of five: Rejected
Polar Surface Area: 122.0 Aromatic Rings: 5
Heavy Atoms: 38 QED Weighted: 0.393

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.145 MDCK Permeability: 0.00002320
Pgp-inhibitor: 0.996 Pgp-substrate: 0.018
Human Intestinal Absorption (HIA): 0.119 20% Bioavailability (F20%): 0.742
30% Bioavailability (F30%): 0.916

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.804 Plasma Protein Binding (PPB): 66.78%
Volume Distribution (VD): 0.515 Fu: 39.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.087
CYP2C19-inhibitor: 0.195 CYP2C19-substrate: 0.27
CYP2C9-inhibitor: 0.283 CYP2C9-substrate: 0.033
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.033
CYP3A4-inhibitor: 0.563 CYP3A4-substrate: 0.671

ADMET: Excretion

Clearance (CL): 10.866 Half-life (T1/2): 0.675

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.065
Drug-inuced Liver Injury (DILI): 0.879 AMES Toxicity: 0.042
Rat Oral Acute Toxicity: 0.883 Maximum Recommended Daily Dose: 0.021
Skin Sensitization: 0.746 Carcinogencity: 0.715
Eye Corrosion: 0.992 Eye Irritation: 0.454
Respiratory Toxicity: 0.954
*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.