Natural Product: ENC003435

NPs Basic Information

Download MOL File
Name
Geumsanol G
Molecular Formula C19H27ClO6
IUPAC Name*
(7R,8R,8aR)-5-chloro-3-[(E,3R,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILES
CC[C@H](C)[C@H]([C@@](C)(/C=C/C1=CC2=C(C(=O)[C@]([C@@H]([C@H]2CO1)O)(C)O)Cl)O)O
InChI
InChI=1S/C19H27ClO6/c1-5-10(2)15(21)18(3,24)7-6-11-8-12-13(9-26-11)16(22)19(4,25)17(23)14(12)20/h6-8,10,13,15-16,21-22,24-25H,5,9H2,1-4H3/b7-6+/t10-,13-,15+,16+,18+,19+/m0/s1
InChIKey
CPMFRQHRPWPNMP-BGENANHXSA-N
Synonyms
Geumsanol G; J3.569.365C
CAS NA
PubChem CID 132578870
ChEMBL ID NA
*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: 386.9 ALogp: 1.0
HBD: 4 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 2
Heavy Atoms: 26 QED Weighted: 0.575

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.78 MDCK Permeability: 0.00001480
Pgp-inhibitor: 0.01 Pgp-substrate: 0.977
Human Intestinal Absorption (HIA): 0.13 20% Bioavailability (F20%): 0.117
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.654 Plasma Protein Binding (PPB): 87.84%
Volume Distribution (VD): 2.17 Fu: 13.51%

ADMET: Metabolism

CYP1A2-inhibitor: 0.033 CYP1A2-substrate: 0.183
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.814
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.09
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.057
CYP3A4-inhibitor: 0.103 CYP3A4-substrate: 0.232

ADMET: Excretion

Clearance (CL): 2.268 Half-life (T1/2): 0.713

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.147
Drug-inuced Liver Injury (DILI): 0.969 AMES Toxicity: 0.34
Rat Oral Acute Toxicity: 0.85 Maximum Recommended Daily Dose: 0.981
Skin Sensitization: 0.931 Carcinogencity: 0.41
Eye Corrosion: 0.09 Eye Irritation: 0.315
Respiratory Toxicity: 0.974
*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
ENC001875 0.630 D02ZGI 0.210
ENC005432 0.614 D0L7AS 0.193
ENC005429 0.586 D0T2PL 0.190
ENC005430 0.586 D05BTM 0.190
ENC005431 0.570 D02XSA 0.186
ENC001871 0.474 D0C8HR 0.185
ENC001877 0.474 D02GAC 0.185
ENC005595 0.444 D0R6RC 0.185
ENC004213 0.442 D02VPX 0.184
ENC001884 0.429 D04VIS 0.183
*Note: the compound similarity was calculated by RDKIT.