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Helioscopid C ID: ALA5199499
PubChem CID: 168291454
Max Phase: Preclinical
Molecular Formula: C29H36O8
Molecular Weight: 512.60
Associated Items:
Names and Identifiers Canonical SMILES: CC(=O)O[C@]12C[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]1/C=C(\C)[C@H](O)CC(=O)C(C)(C)[C@@H](O)/C=C(\C)C2=O
Standard InChI: InChI=1S/C29H36O8/c1-16-12-21-25(36-27(35)20-10-8-7-9-11-20)18(3)15-29(21,37-19(4)30)26(34)17(2)13-23(32)28(5,6)24(33)14-22(16)31/h7-13,18,21-23,25,31-32H,14-15H2,1-6H3/b16-12+,17-13+/t18-,21+,22-,23+,25+,29-/m1/s1
Standard InChI Key: LRHZYZQQBGOKEN-WSECGAEZSA-N
Molfile:
RDKit 2D
38 40 0 0 0 0 0 0 0 0999 V2000
2.2604 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6207 1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 1.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8145 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9850 2.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3382 1.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5135 2.7670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9885 1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9968 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7841 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2622 1.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7705 1.7159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0872 1.0618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0470 -0.4009 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 -1.0196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7641 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5729 -1.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 -2.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2900 -3.3656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4813 -3.2023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2184 -2.4203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 -0.8562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 -0.1822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3570 0.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 -0.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 -1.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 -0.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2519 -0.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9916 -0.5139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9013 2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0402 3.3656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5360 2.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9105 0.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0872 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 6
4 2 1 0
5 4 2 0
5 6 1 0
5 7 1 0
7 8 2 0
9 7 1 0
10 9 1 0
10 11 1 0
11 12 1 0
13 12 1 0
9 13 1 0
12 14 1 6
11 15 1 1
15 16 1 0
16 17 1 0
18 17 2 0
19 18 1 0
20 19 2 0
21 20 1 0
17 22 1 0
22 21 2 0
16 23 2 0
10 24 1 6
10 25 1 0
25 26 2 0
26 27 1 0
27 28 1 1
27 29 1 0
1 30 1 0
29 30 1 0
30 31 2 0
9 32 1 1
32 33 1 0
33 34 2 0
33 35 1 0
26 36 1 0
1 37 1 0
1 38 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 512.60Molecular Weight (Monoisotopic): 512.2410AlogP: 3.35#Rotatable Bonds: 3Polar Surface Area: 127.20Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.95CX Basic pKa: ┄CX LogP: 4.14CX LogD: 4.14Aromatic Rings: 1Heavy Atoms: 37QED Weighted: 0.47Np Likeness Score: 2.44
References 1. Zhou CG, Xiang ZN, Zhao N, Sun X, Hu ZF, Wu JL, Xia RF, Chen C, Su JC, Chen JC, Wan LS.. (2022) Jatrophane Diterpenoids with Kv1.3 Ion Channel Inhibitory Effects from Euphorbia helioscopia ., 85 (4.0): [PMID:35245067 ] [10.1021/acs.jnatprod.1c00879 ]