← Molecular function prediction

Molecular structures

Drawings retain the specified atom connections, charge and spatial orientations.

Andrographolide (known control)

C20H30O5

Andrographolide (known control)

0 unspecified spatial orientations.

SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O

Berberine cation (known control)

C20H18NO4+

Berberine cation (known control)

0 unspecified spatial orientations.

SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2

Y19-7 (unknown)

C29H48O2

Y19-7 (unknown)

3 unspecified spatial orientations.

SMILESC[C@@H]1CC[C@]2(O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C

Y35-7 (unknown)

C29H48O

Y35-7 (unknown)

4 unspecified spatial orientations.

SMILESC[C@@H]1CCC2CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C

Y36-1 (unknown)

C30H48O2

Y36-1 (unknown)

3 unspecified spatial orientations.

SMILESC[C@@H]1CC[C@]2(C=O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C

Y63-41 (unknown)

C29H48O2

Y63-41 (unknown)

3 unspecified spatial orientations.

SMILESC[C@@H]1CCC2CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)[C@]2(O)[C@H]1C

Y65-45 (unknown)

C30H48O3

Y65-45 (unknown)

3 unspecified spatial orientations.

SMILESC[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C

Y85-3 (unknown)

C32H50O4

Y85-3 (unknown)

3 unspecified spatial orientations.

SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C

Y95-13 (unknown)

C30H48O2

Y95-13 (unknown)

3 unspecified spatial orientations.

SMILESC[C@@H]1CC[C@]2(C=O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C

Y125-23 (unknown)

C30H48O3

Y125-23 (unknown)

3 unspecified spatial orientations.

SMILESC[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C

Y64-12 (unresolved R)

Undefined

R denotes an unspecified group of atoms. The drawing requires that group to be identified before a complete structure can be predicted.

Original figures

Berberine
Berberine, original drawing
Andrographolide
Andrographolide, original drawing
Nine unknown structures
Nine unknown structures, original drawing