Natural Product: ENC003449

NPs Basic Information

Download MOL File
Name
3-[(3R,6R,7R)-6-(2,4-dihydroxy-6-methylbenzoyl)oxy-3,7-dihydroxy-7-methyl-8-oxo-1,4,5,6-tetrahydroisochromen-3-yl]propanoic acid
Molecular Formula C21H24O10
IUPAC Name*
3-[(3R,6R,7R)-6-(2,4-dihydroxy-6-methylbenzoyl)oxy-3,7-dihydroxy-7-methyl-8-oxo-1,4,5,6-tetrahydroisochromen-3-yl]propanoic acid
SMILES
CC1=CC(=CC(=C1C(=O)O[C@@H]2CC3=C(CO[C@@](C3)(CCC(=O)O)O)C(=O)[C@]2(C)O)O)O
InChI
InChI=1S/C21H24O10/c1-10-5-12(22)7-14(23)17(10)19(27)31-15-6-11-8-21(29,4-3-16(24)25)30-9-13(11)18(26)20(15,2)28/h5,7,15,22-23,28-29H,3-4,6,8-9H2,1-2H3,(H,24,25)/t15-,20-,21-/m1/s1
InChIKey
UGUYPVZDRVCYAD-IPHXSNPTSA-N
Synonyms
Montagnuphilone C; CHEMBL4062763; J3.616.323B
CAS NA
PubChem CID 132992079
ChEMBL ID CHEMBL4062763
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azaphilones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaphilones

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: 436.4 ALogp: 0.4
HBD: 5 HBA: 10
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 171.0 Aromatic Rings: 3
Heavy Atoms: 31 QED Weighted: 0.424

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.969 MDCK Permeability: 0.00001240
Pgp-inhibitor: 0.002 Pgp-substrate: 0.996
Human Intestinal Absorption (HIA): 0.931 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.051 Plasma Protein Binding (PPB): 87.68%
Volume Distribution (VD): 0.41 Fu: 14.89%

ADMET: Metabolism

CYP1A2-inhibitor: 0.053 CYP1A2-substrate: 0.1
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.049
CYP2C9-inhibitor: 0.027 CYP2C9-substrate: 0.804
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.115
CYP3A4-inhibitor: 0.164 CYP3A4-substrate: 0.077

ADMET: Excretion

Clearance (CL): 6.517 Half-life (T1/2): 0.876

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.066
Drug-inuced Liver Injury (DILI): 0.959 AMES Toxicity: 0.049
Rat Oral Acute Toxicity: 0.351 Maximum Recommended Daily Dose: 0.033
Skin Sensitization: 0.037 Carcinogencity: 0.756
Eye Corrosion: 0.003 Eye Irritation: 0.028
Respiratory Toxicity: 0.505
*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
ENC003838 1.000 D08NQZ 0.256
ENC003839 1.000 D0R6RC 0.252
ENC003451 0.822 D02GAC 0.250
ENC003450 0.822 D05AFR 0.248
ENC005503 0.590 D04VEJ 0.245
ENC003837 0.577 D0J2NK 0.243
ENC002211 0.543 D07MGA 0.241
ENC002132 0.532 D0WY9N 0.230
ENC002726 0.529 D03CEF 0.227
ENC003448 0.500 D08LTU 0.223
*Note: the compound similarity was calculated by RDKIT.