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Physalin III ID: ALA2408037
PubChem CID: 73355100
Max Phase: Preclinical
Molecular Formula: C28H32O10
Molecular Weight: 528.55
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: C[C@]12C(=O)C=CCC1=CC[C@@H]1[C@@H]2CC[C@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@@](C)([C@@H]5C(=O)[C@]1(O)O[C@@]532)[C@](C)(O)C(=O)O4
Standard InChI: InChI=1S/C28H32O10/c1-22-12-17(36-20(31)24(22,3)33)25(4)28-18(22)19(30)27(35,38-28)15-9-8-13-6-5-7-16(29)23(13,2)14(15)10-11-26(28,34)21(32)37-25/h5,7-8,14-15,17-18,33-35H,6,9-12H2,1-4H3/t14-,15+,17+,18-,22-,23-,24+,25-,26-,27+,28-/m0/s1
Standard InChI Key: YZUAXNXKMCPACX-SAQMRDOOSA-N
Molfile:
RDKit 2D
42 48 0 0 0 0 0 0 0 0999 V2000
3.2252 -16.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 -16.5635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 -17.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2458 -16.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -17.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2709 -16.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 -17.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9375 -17.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6709 -16.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9209 -18.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2333 -17.7260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5125 -15.7885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 -16.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 -15.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9751 -17.9469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6877 -18.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2668 -18.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 -15.7384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7377 -15.3009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7085 -16.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6918 -19.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -16.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3919 -17.9386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 -19.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 -17.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2750 -19.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4126 -18.7887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8417 -16.4135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1710 -15.3509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1044 -18.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1418 -17.7135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -19.1511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3877 -17.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 -15.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6626 -17.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4002 -19.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6918 -17.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 -14.8843 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9459 -16.5135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 -18.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 -18.6637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5542 -18.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
3 2 1 0
5 11 1 0
6 4 1 0
7 4 1 0
8 4 1 0
9 8 1 0
10 8 1 0
4 11 1 6
12 6 1 0
2 9 1 0
13 7 1 0
14 6 1 0
15 17 1 0
16 15 1 0
17 5 1 0
18 2 1 0
19 14 1 0
20 9 1 0
21 24 2 0
22 7 1 0
23 16 1 0
24 26 1 0
25 22 1 0
26 17 1 0
27 10 2 0
28 13 2 0
29 18 2 0
30 23 1 0
7 31 1 1
32 36 1 0
33 23 2 0
6 34 1 6
9 35 1 1
36 21 1 0
16 37 1 1
14 38 1 1
8 39 1 1
15 40 1 6
5 10 1 0
12 13 1 0
14 20 1 0
15 25 1 0
19 18 1 0
16 21 1 0
30 32 2 0
5 41 1 6
17 42 1 1
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: 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: 528.55Molecular Weight (Monoisotopic): 528.1995AlogP: 0.65#Rotatable Bonds: ┄Polar Surface Area: 156.66Molecular Species: NEUTRALHBA: 10HBD: 3#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 10.07CX Basic pKa: ┄CX LogP: 1.88CX LogD: 1.88Aromatic Rings: ┄Heavy Atoms: 38QED Weighted: 0.30Np Likeness Score: 3.30
References 1. Ozawa M, Morita M, Hirai G, Tamura S, Kawai M, Tsuchiya A, Oonuma K, Maruoka K, Sodeoka M.. (2013) Contribution of Cage-Shaped Structure of Physalins to Their Mode of Action in Inhibition of NF-κB Activation., 4 (8): [PMID:24900739 ] [10.1021/ml400144e ]