TridentSynth job summary

Task ID
heptane_pks_bio1_demo
Target SMILES
CCCCCCC
Target structure
Target structure

If this is a PKS-based synthesis, the products panel compares the closest PKS and post-PKS structures to your specified target molecule using a maximum common substructure (MCS) based chemical similarity score (ranging from 0 to 1). Higher similarity scores (near 1.0) indicate closer structural matches. For non-PKS based syntheses, there will be no PKS product displayed since PKSs were not used in designing novel pathways to the specified target molecule. In such cases, the post-PKS product will display either the input target molecule (if pathways were found) or the most chemically similar product to the input target molecule (if pathways were not found).

For a PKS-based synthesis, each “Full pathway design” groups the candidate PKS modules with the downstream post-PKS reactions. For enzymatic post-PKS reactions, we have also provided reaction feasibility scores (ranging from 0 to 1) from our previously published machine learning model. Higher feasibility scores (closer to 1.0) indicate that a suggested enzymatic reaction is more likely. Conversely, lower feasibility scores (closer to 0.0) indicate that a suggested enzymatic reaction is less likely; inspect the reaction thumbnails, rules, and enzyme hyperlinks to understand how the target could be reached.

Use these details to decide whether to pursue a pathway experimentally or computationally: prioritize designs with high similarity plus high feasibility, and verify that enzymatic rules map to enzymes you can access or express.

Synthesis parameters i

Target SMILES CCCCCCC
Target Name Heptane_example_PKS_BIO1
Pathway Sequence pks, bio
PKS Termination Step thiolysis
PKS Extenders mal, mmal
PKS Starters mmal
# Bio Steps 1
# Chem Steps 1
Job Id heptane_pks_bio1_demo
Products
PKS product i PKS product structure
CCCCC[C@H](C)C(=O)O
similarity to target i : 0.70
Post-PKS product i Non-PKS product structure
CCCCCCC
similarity to target i : 1.00
Polyketide Synthase (PKS) modules i
Module 1 (Loading module)
AT (substrate: Methylmalonyl-CoA)
Module 2 (Extension module)
AT (substrate: Malonyl-CoA) KR DH ER
Module 3 (Extension module)
AT (substrate: Methylmalonyl-CoA) KR DH ER
Domain legend i : AT: acyltransferase  |  KR: ketoreductase  |  DH: dehydratase  |  ER: enoylreductase
Post-PKS pathways i
Net feasibility i : 0.9940
Reactions (SMILES)
  • Reaction depiction
    CCCCCC(C)C(=O)O>>CCCCCCC.O=C=O
Reaction rules i
Step feasibilities i

0.994

Net feasibility i : 0.3100
Reactions (SMILES)
  • Reaction depiction
    CCCCCC(C)C(=O)O.CCCCCC(C)C(=O)O>>CCCCCC(CC(=O)O)C(=O)O.CCCCCCC
Reaction rules i
Step feasibilities i

0.310

Net feasibility i : 0.2060
Reactions (SMILES)
  • Reaction depiction
    CCCCCC(C)C(=O)O.CCCCCC(C)C(=O)O>>CCC(CCC(C)C(=O)O)C(=O)O.CCCCCCC
Reaction rules i
Step feasibilities i

0.206

Net feasibility i : 0.1650
Reactions (SMILES)
  • Reaction depiction
    CCCCCC(C)C(=O)O.CCCCCC(C)C(=O)O>>CC(CCCCCC(=O)O)C(=O)O.CCCCCCC
Reaction rules i
Step feasibilities i

0.165

Net feasibility i : 0.1460
Reactions (SMILES)
  • Reaction depiction
    CCCCCC(C)C(=O)O.CCCCCC(C)C(=O)O>>CC(CCCC(C)C(=O)O)C(=O)O.CCCCCCC
Reaction rules i
Step feasibilities i

0.146

Net feasibility i : 0.1160
Reactions (SMILES)
  • Reaction depiction
    CCCCCC(C)C(=O)O.CCCCCC(C)C(=O)O>>CCCCC(C(=O)O)C(C)C(=O)O.CCCCCCC
Reaction rules i
Step feasibilities i

0.116

Net feasibility i : 0.0410
Reactions (SMILES)
  • Reaction depiction
    CCCCCC(C)C(=O)O.CCCCCC(C)C(=O)O>>CCCCCC(C)(C(=O)O)C(=O)O.CCCCCCC
Reaction rules i
Step feasibilities i

0.041

Net feasibility i : 0.0150
Reactions (SMILES)
  • Reaction depiction
    CCCCCC(C)C(=O)O.CCCCCC(C)C(=O)O>>CCCC(CC(C)C(=O)O)C(=O)O.CCCCCCC
Reaction rules i
Step feasibilities i

0.015

Products
PKS product i PKS product structure
CCCCCCC(=O)O
similarity to target i : 0.78
Post-PKS product i Non-PKS product structure
O=C1CCCCCC1
similarity to target i : 0.88
Polyketide Synthase (PKS) modules i
Module 1 (Loading module)
AT (substrate: Methylmalonyl-CoA)
Module 2 (Extension module)
AT (substrate: Malonyl-CoA) KR DH ER
Module 3 (Extension module)
AT (substrate: Malonyl-CoA) KR DH ER
Domain legend i : AT: acyltransferase  |  KR: ketoreductase  |  DH: dehydratase  |  ER: enoylreductase
Post-PKS pathways i

No pathway suggestions.

Products
PKS product i PKS product structure
CCCCC(=O)CC(=O)O
similarity to target i : 0.70
Post-PKS product i Non-PKS product structure
O=C1CCCCC(=O)C1
similarity to target i : 0.78
Polyketide Synthase (PKS) modules i
Module 1 (Loading module)
AT (substrate: Methylmalonyl-CoA)
Module 2 (Extension module)
AT (substrate: Malonyl-CoA) KR DH ER
Module 3 (Extension module)
AT (substrate: Malonyl-CoA)
Domain legend i : AT: acyltransferase  |  KR: ketoreductase  |  DH: dehydratase  |  ER: enoylreductase
Post-PKS pathways i

No pathway suggestions.