NPs Basic Information

Name
(2S,10R)-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione
Molecular Formula C27H32O5
IUPAC Name*
(2S,10R)-14-(4-methoxyphenyl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione
SMILES
C[C@]12CCC(=O)C(C1CC[C@@]3(C2CC4=C(O3)C=C(OC4=O)C5=CC=C(C=C5)OC)C)(C)C
InChI
InChI=1S/C27H32O5/c1-25(2)21-10-13-27(4)22(26(21,3)12-11-23(25)28)14-18-20(32-27)15-19(31-24(18)29)16-6-8-17(30-5)9-7-16/h6-9,15,21-22H,10-14H2,1-5H3/t21?,22?,26-,27+/m0/s1
InChIKey
YKIBSZXLXSOWFC-MSIWLXHVSA-N
Synonyms
Arisugacin G
CAS NA
PubChem CID 101021168
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthopyrans

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: 436.5 ALogp: 4.8
HBD: 0 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 61.8 Aromatic Rings: 5
Heavy Atoms: 32 QED Weighted: 0.609

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.86 MDCK Permeability: 0.00002070
Pgp-inhibitor: 0.998 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.295
30% Bioavailability (F30%): 0.985

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.086 Plasma Protein Binding (PPB): 96.61%
Volume Distribution (VD): 1.076 Fu: 2.71%

ADMET: Metabolism

CYP1A2-inhibitor: 0.277 CYP1A2-substrate: 0.911
CYP2C19-inhibitor: 0.363 CYP2C19-substrate: 0.844
CYP2C9-inhibitor: 0.398 CYP2C9-substrate: 0.927
CYP2D6-inhibitor: 0.2 CYP2D6-substrate: 0.91
CYP3A4-inhibitor: 0.452 CYP3A4-substrate: 0.488

ADMET: Excretion

Clearance (CL): 7.459 Half-life (T1/2): 0.124

ADMET: Toxicity

hERG Blockers: 0.095 Human Hepatotoxicity (H-HT): 0.459
Drug-inuced Liver Injury (DILI): 0.602 AMES Toxicity: 0.008
Rat Oral Acute Toxicity: 0.268 Maximum Recommended Daily Dose: 0.75
Skin Sensitization: 0.042 Carcinogencity: 0.157
Eye Corrosion: 0.003 Eye Irritation: 0.01
Respiratory Toxicity: 0.968
*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.