Natural Product: ENC004030

NPs Basic Information

Download MOL File
Name
(1R,6R,10R)-5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
Molecular Formula C28H42O3
IUPAC Name*
(1R,6R,10R)-5-(5,6-dimethylhept-3-en-2-yl)-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-8,18-dien-13-ol
SMILES
CC(C)C(C)C=CC(C)C1CCC2[C@@]1(CC=C3[C@@]24C=CC5([C@@]3(CCC(C5)O)C)OO4)C
InChI
InChI=1S/C28H42O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,12,15-16,18-23,29H,9-11,13-14,17H2,1-6H3/t19?,20?,21?,22?,23?,25-,26-,27?,28-/m1/s1
InChIKey
FWPYIYVSYQRISA-ADUMQTOCSA-N
Synonyms
5,8-Epidioxyergosta-6,9(11),22-trien-3-ol; 86363-50-0
CAS NA
PubChem CID 146159992
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Ergostane steroids
          • Direct Parent: Ergostane steroids

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: 426.6 ALogp: 6.1
HBD: 1 HBA: 3
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 38.7 Aromatic Rings: 6
Heavy Atoms: 31 QED Weighted: 0.419

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.616 MDCK Permeability: 0.00004570
Pgp-inhibitor: 0.263 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.007 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.038

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.812 Plasma Protein Binding (PPB): 98.45%
Volume Distribution (VD): 1.53 Fu: 1.47%

ADMET: Metabolism

CYP1A2-inhibitor: 0.029 CYP1A2-substrate: 0.924
CYP2C19-inhibitor: 0.131 CYP2C19-substrate: 0.956
CYP2C9-inhibitor: 0.493 CYP2C9-substrate: 0.068
CYP2D6-inhibitor: 0.031 CYP2D6-substrate: 0.316
CYP3A4-inhibitor: 0.947 CYP3A4-substrate: 0.929

ADMET: Excretion

Clearance (CL): 7.197 Half-life (T1/2): 0.113

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.031
Drug-inuced Liver Injury (DILI): 0.021 AMES Toxicity: 0.028
Rat Oral Acute Toxicity: 0.116 Maximum Recommended Daily Dose: 0.307
Skin Sensitization: 0.044 Carcinogencity: 0.141
Eye Corrosion: 0.003 Eye Irritation: 0.029
Respiratory Toxicity: 0.586
*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
ENC005014 1.000 D0G8OC 0.407
ENC004857 1.000 D06JPB 0.395
ENC005242 0.870 D0G5CF 0.377
ENC005015 0.654 D0Y7LD 0.310
ENC005779 0.654 D0N1TP 0.292
ENC004740 0.654 D01QUS 0.261
ENC001640 0.654 D08SVH 0.254
ENC005013 0.654 D0K5WS 0.252
ENC002327 0.545 D0B4RU 0.230
ENC004858 0.513 D02ZGI 0.226
*Note: the compound similarity was calculated by RDKIT.