Preferred name
Heptelidic Acid
Synonyms
P&D ID
PD017070
CAS
57710-57-3
Tags
available
covalent binder
SMILES
CC(C)[C@H]1CC[C@@]2(CO2)[C@H]2C(=O)OCC(C(=O)O)=C[C@@H]21
InChI
InChI=1S/C15H20O5/c1-8(2)10-3-4-15(7-20-15)12-11(10)5-9(13(16)17)6-19-14(12)18/h5,8,10-12H,3-4,6-7H2,1-2H3,(H,16,17)/t10-,11-,12-,15-/m1/s1
InChIkey
JESMSCGUTIEROV-RTWAVKEYSA-N
MOL
Heptelidic Acid
RDKit 2D
20 22 0 0 0 0 0 0 0 0999 V2000
-1.9330 5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1830 4.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4330 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 -0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4608 -1.7459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 -1.0884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1537 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2658 1.2523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6621 1.8004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8349 0.8651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8857 3.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1663 2.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6830 2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
4 2 1 1
4 5 1 0
5 6 1 0
7 6 1 6
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 1
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
16 18 1 0
15 19 2 0
20 19 1 6
20 4 1 0
9 7 1 0
20 10 1 0
M END
> <ID>
PD017070
> <Name>
Heptelidic Acid
1
GAPDH Glyceraldehyde-3-phosphate dehydrogenase inhibitor
2
0
2
Gluconeogenesis
GAPDH
Glycolysis
GAPDH
2
2015
Anticancer activity of koningic acid and semisynthetic derivatives.
Rahier NJ, Molinier N et al. Bioorg. Med. Chem.
CovBinderInPDB (dataset)
13
0
3
Cayman Chemical Bioactives
16
ChEMBL CHEMBL3585922
PubChem 10945834
ZINC ZINC000005761434
Brenda 15806
ChemSpider 9121060
COCONUT CNP0228720.2
FDA SRS 6H8EDV2NKQ
Nikkaji J39.310J
NMRShiftDB 70115566
PubChem TPS 15999259
Reactome 9121060
SureChEMBL SCHEMBL20199901
(calculated by RDKit )
Molecular Weight
280.13
Hydrogen Bond Acceptors
4
Hydrogen Bond Donors
1
Rotatable Bonds
2
Ring Count
3
Aromatic Ring Count
0
cLogP
1.62
TPSA
76.13
Fraction CSP3
0.73
Chiral centers
4.0
Largest ring
7.0
QED
0.61
0
No structural alerts detected
(extracted from source data)