Natural Product: ENC003130

NPs Basic Information

Download MOL File
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

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

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.