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 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

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 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

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002037 0.731 D06XZW 0.268
ENC003231 0.685 D06HBQ 0.263
ENC003232 0.573 D09WKB 0.254
ENC005020 0.560 D02DPU 0.252
ENC002118 0.558 D0J1ML 0.252
ENC002192 0.546 D0N0RU 0.252
ENC002749 0.523 D0P1UX 0.250
ENC002750 0.514 D0C7JF 0.248
ENC002044 0.500 D09OBB 0.246
ENC003422 0.427 D0V4WD 0.245
*Note: the compound similarity was calculated by RDKIT.