Natural Product: ENC003045

NPs Basic Information

Download MOL File
Name
(5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-hydroxy-5-[(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]furan-2-one
Molecular Formula C27H28O6
IUPAC Name*
(5Z)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-4-hydroxy-5-[(7-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)methylidene]furan-2-one
SMILES
CC1(CCC2=CC(=C(C=C2O1)O)/C=C\3/C(=C(C(=O)O3)C4=CC5=C(C=C4)OC(CC5)(C)C)O)C
InChI
InChI=1S/C27H28O6/c1-26(2)9-7-15-11-17(5-6-20(15)32-26)23-24(29)22(31-25(23)30)13-18-12-16-8-10-27(3,4)33-21(16)14-19(18)28/h5-6,11-14,28-29H,7-10H2,1-4H3/b22-13-
InChIKey
XLEVGQVQFXMEHD-XKZIYDEJSA-N
Synonyms
Aspulvinone C; 55215-35-5
CAS NA
PubChem CID 90473410
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: 2,2-dimethyl-1-benzopyran

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: 448.5 ALogp: 4.9
HBD: 2 HBA: 6
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 85.2 Aromatic Rings: 5
Heavy Atoms: 33 QED Weighted: 0.576

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.372 MDCK Permeability: 0.00001770
Pgp-inhibitor: 1 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.947

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.084 Plasma Protein Binding (PPB): 99.97%
Volume Distribution (VD): 0.43 Fu: 0.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.228 CYP1A2-substrate: 0.834
CYP2C19-inhibitor: 0.797 CYP2C19-substrate: 0.383
CYP2C9-inhibitor: 0.834 CYP2C9-substrate: 0.953
CYP2D6-inhibitor: 0.266 CYP2D6-substrate: 0.653
CYP3A4-inhibitor: 0.863 CYP3A4-substrate: 0.582

ADMET: Excretion

Clearance (CL): 2.956 Half-life (T1/2): 0.062

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.757
Drug-inuced Liver Injury (DILI): 0.359 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.286 Maximum Recommended Daily Dose: 0.909
Skin Sensitization: 0.108 Carcinogencity: 0.364
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.568
*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
ENC002804 0.525 D06GCK 0.258
ENC002561 0.402 D0K8KX 0.246
ENC003492 0.353 D05HSC 0.243
ENC005411 0.344 D06TJJ 0.242
ENC005410 0.336 D04AIT 0.240
ENC003373 0.333 D0L1JW 0.237
ENC002800 0.305 D0N0RU 0.237
ENC002900 0.304 D07MGA 0.234
ENC000919 0.302 D02PMO 0.228
ENC004156 0.297 D0Z4XW 0.226
*Note: the compound similarity was calculated by RDKIT.