Preferred name
bilobalide
Synonyms
P&D ID
PD056230
Tags
available
SMILES
CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231
InChI
InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3
InChIkey
MOLPUWBMSBJXER-UHFFFAOYSA-N
MOL
bilobalide
RDKit 2D
23 26 0 0 0 0 0 0 0 0999 V2000
0.9481 3.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4222 4.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7925 5.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 5.9177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 3.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6057 3.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 2.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8578 -2.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4504 -1.8901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2222 2.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 3.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 5.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 3.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 4.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 1.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 1 0
2 5 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
14 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
21 23 1 0
23 5 1 0
13 8 1 0
23 17 1 0
23 13 1 0
M END
> <ID>
PD056230
> <Name>
bilobalide
0
0
0
1
Other bioactive compounds
1
Mcule
9
PubChem 545839
ChemSpider 475104
eMolecules 29549648
HMDB HMDB0242203
IBM NIH 57D356DEF6469E8...
Mcule MCULE-9442832778
NMRShiftDB 70124852
Reactome 475104
SureChEMBL SCHEMBL14029382
(calculated by RDKit )
Molecular Weight
326.1
Hydrogen Bond Acceptors
8
Hydrogen Bond Donors
2
Rotatable Bonds
0
Ring Count
4
Aromatic Ring Count
0
cLogP
-0.74
TPSA
119.36
Fraction CSP3
0.8
Chiral centers
6.0
Largest ring
5.0
QED
0.56
0
No structural alerts detected
(extracted from source data)