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5,3'-Dihexanoyloxy-3,6,7,4'-tetramethoxyflavone ID: ALA456864
PubChem CID: 10438002
Max Phase: Preclinical
Molecular Formula: C31H38O10
Molecular Weight: 570.64
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCC(=O)Oc1cc(-c2oc3cc(OC)c(OC)c(OC(=O)CCCCC)c3c(=O)c2OC)ccc1OC
Standard InChI: InChI=1S/C31H38O10/c1-7-9-11-13-24(32)39-21-17-19(15-16-20(21)35-3)28-31(38-6)27(34)26-22(40-28)18-23(36-4)29(37-5)30(26)41-25(33)14-12-10-8-2/h15-18H,7-14H2,1-6H3
Standard InChI Key: MRFCYQGVAHCXPJ-UHFFFAOYSA-N
Molfile:
RDKit 2D
41 43 0 0 0 0 0 0 0 0999 V2000
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10.8373 -23.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5555 -23.5222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5591 -24.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2790 -24.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9997 -24.3495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9959 -23.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2716 -23.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7075 -23.1019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4236 -23.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1362 -23.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1338 -22.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4130 -21.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7034 -22.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4128 -23.1143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4113 -24.7653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8366 -25.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2815 -25.5921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7155 -24.7598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.8519 -23.5098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.8424 -21.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4120 -22.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6974 -24.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7180 -25.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1209 -26.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5651 -23.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4077 -25.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1182 -26.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2809 -23.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5627 -22.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9941 -23.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6920 -25.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7098 -23.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9788 -25.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4230 -23.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1387 -23.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2631 -25.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5498 -25.5782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7 8 1 0
7 20 2 0
8 9 2 0
8 21 1 0
9 10 1 0
14 22 1 0
5 6 1 0
13 23 1 0
22 24 1 0
11 12 2 0
17 25 1 0
2 3 1 0
18 26 1 0
12 13 1 0
21 27 1 0
3 6 2 0
19 28 1 0
13 14 2 0
23 29 1 0
1 2 2 0
28 30 1 0
14 15 1 0
28 31 2 0
5 4 2 0
29 32 1 0
15 16 2 0
29 33 2 0
16 11 1 0
32 34 1 0
9 11 1 0
30 35 1 0
4 1 1 0
34 36 1 0
1 17 1 0
35 37 1 0
5 10 1 0
36 38 1 0
2 18 1 0
38 39 1 0
6 7 1 0
37 40 1 0
3 19 1 0
40 41 1 0
M END Associated Targets(Human) 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: 570.64Molecular Weight (Monoisotopic): 570.2465AlogP: 6.47#Rotatable Bonds: 15Polar Surface Area: 119.73Molecular Species: NEUTRALHBA: 10HBD: ┄#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 5.64CX LogD: 5.64Aromatic Rings: 3Heavy Atoms: 41QED Weighted: 0.11Np Likeness Score: 0.67
References 1. Díaz F, Chávez D, Lee D, Mi Q, Chai HB, Tan GT, Kardono LB, Riswan S, Fairchild CR, Wild R, Farnsworth NR, Cordell GA, Pezzuto JM, Kinghorn AD.. (2003) Cytotoxic flavone analogues of vitexicarpin, a constituent of the leaves of Vitex negundo., 66 (6): [PMID:12828478 ] [10.1021/np0300784 ]