Natural Product: ENC005695

NPs Basic Information

Download MOL File
Name
trisorbicillinone E
Molecular Formula C43H54O11
IUPAC Name*
3,10-dihydroxy-6-[hydroxy-[6-hydroxy-3-(1-hydroxyhex-4-enylidene)-4,6-dimethyl-5-methylidene-8-oxo-7-prop-1-enyl-2-bicyclo[2.2.2]octanyl]methylidene]-13-(1-hydroxyhex-4-enylidene)-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione
SMILES
C=C1C(C)(O)C2C(=C(O)CCC=CC)C(=O)C1(C)C(C=CC)C2C(O)=C1C(=O)C2(C)C3C(=C(O)CCC=CC)C(=O)C4(C)C1C1(C)OC4(O)C3(C)OC12O
InChI
InChI=1S/C43H54O11/c1-11-14-16-19-23(44)26-29-25(22(18-13-3)36(5,33(26)47)21(4)39(29,8)50)30(46)28-32-38(7)34(48)27(24(45)20-17-15-12-2)31-37(6,35(28)49)42(51)41(32,10)54-43(38,52)40(31,9)53-42/h11-15,18,22,25,29,31-32,44-46,50-52H,4,16-17,19-20H2,1-3,5-10H3/b14-11+,15-12+,18-13+,26-23-,27-24-,30-28-/t22?,25-,29?,31?,32+,36-,37+,38?,39+,40-,41-,42+,43+/m0/s1
InChIKey
RCVDAJYYIJTDGQ-FZRMGVSSSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxepanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxepanes

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: 746.89 ALogp: 5.8
HBD: 6 HBA: 11
Rotatable Bonds: 8 Lipinski's rule of five: Rejected
Polar Surface Area: 191.0 Aromatic Rings: 7
Heavy Atoms: 54 QED Weighted: 0.074

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.427 MDCK Permeability: 0.00002110
Pgp-inhibitor: 0.784 Pgp-substrate: 0.213
Human Intestinal Absorption (HIA): 0.238 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.059 Plasma Protein Binding (PPB): 69.07%
Volume Distribution (VD): 0.66 Fu: 11.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0 CYP1A2-substrate: 0.981
CYP2C19-inhibitor: 0.01 CYP2C19-substrate: 0.841
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.005
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.025
CYP3A4-inhibitor: 0.941 CYP3A4-substrate: 0.948

ADMET: Excretion

Clearance (CL): 8.865 Half-life (T1/2): 0.008

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.069
Drug-inuced Liver Injury (DILI): 0.935 AMES Toxicity: 0.014
Rat Oral Acute Toxicity: 1 Maximum Recommended Daily Dose: 0.013
Skin Sensitization: 0.002 Carcinogencity: 0.856
Eye Corrosion: 0.003 Eye Irritation: 0.022
Respiratory Toxicity: 0.54
*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
ENC003762 0.457 D0H2MO 0.202
ENC004472 0.448 D0KR9U 0.177
ENC003187 0.398 D0E4SI 0.175
ENC002133 0.364 D0J2NK 0.174
ENC003709 0.354 D04VEJ 0.173
ENC002144 0.348 D02GAC 0.163
ENC004086 0.337 D0FW2A 0.162
ENC003579 0.330 D0WY9N 0.161
ENC005987 0.313 D0E9KA 0.160
ENC004085 0.293 D04JMQ 0.158
*Note: the compound similarity was calculated by RDKIT.