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piperaduncine B ID: ALA490767
PubChem CID: 44575763
Max Phase: Preclinical
Molecular Formula: C29H30O8
Molecular Weight: 506.55
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)c1ccc(O)c([C@@H]2c3c(OC)cc(O)c(C(=O)CCc4ccccc4)c3O[C@H]2C(C)(C)O)c1
Standard InChI: InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m1/s1
Standard InChI Key: KGNWKZGVYSTAOX-YIXXDRMTSA-N
Molfile:
RDKit 2D
37 40 0 0 0 0 0 0 0 0999 V2000
14.1426 -25.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1413 -25.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8543 -26.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8523 -24.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5705 -25.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5710 -25.9718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3620 -26.2282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8504 -25.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3612 -24.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4263 -26.3832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8484 -23.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1320 -23.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8533 -27.2096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1384 -27.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5673 -27.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1374 -28.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4225 -28.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7112 -28.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9967 -28.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9953 -29.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7143 -30.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4258 -29.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6131 -24.1009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4213 -23.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6759 -23.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1231 -22.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3127 -22.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0620 -23.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6754 -25.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4984 -25.5521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6770 -26.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6762 -24.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7580 -22.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9518 -22.2719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0097 -21.3114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8160 -21.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9731 -24.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17 18 2 0
8 9 1 0
18 19 1 0
9 5 1 0
19 20 2 0
4 1 1 0
20 21 1 0
2 10 1 0
21 22 2 0
22 17 1 0
5 6 1 0
4 11 1 0
23 24 2 0
24 25 1 0
11 12 1 0
25 26 2 0
2 3 1 0
26 27 1 0
3 13 1 0
27 28 2 0
28 23 1 0
9 23 1 1
3 6 2 0
8 29 1 6
13 14 1 0
29 30 1 0
1 2 2 0
29 31 1 0
13 15 2 0
29 32 1 0
5 4 2 0
27 33 1 0
14 16 1 0
33 34 2 0
6 7 1 0
33 35 1 0
16 17 1 0
35 36 1 0
7 8 1 0
24 37 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 506.55Molecular Weight (Monoisotopic): 506.1941AlogP: 4.37#Rotatable Bonds: 8Polar Surface Area: 122.52Molecular Species: NEUTRALHBA: 8HBD: 3#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 8.15CX Basic pKa: ┄CX LogP: 5.15CX LogD: 5.08Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.30Np Likeness Score: 1.11
References 1. Lago JH, Ramos CS, Casanova DC, Morandim Ade A, Bergamo DC, Cavalheiro AJ, Bolzani Vda S, Furlan M, Guimarães EF, Young MC, Kato MJ.. (2004) Benzoic acid derivatives from Piper species and their fungitoxic activity against Cladosporium cladosporioides and C. sphaerospermum., 67 (11): [PMID:15568762 ] [10.1021/np030530j ]