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methyl tri-O-methylbrevifolin carboxylate
ID: ALA567497
Chembl Id: CHEMBL567497
PubChem CID: 45487725
Max Phase: Preclinical
Molecular Formula: C16H14O8
Molecular Weight: 334.28
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Synonyms: Methyl Tri-O-Methylbrevifolin Carboxylate | CHEMBL567497|BDBM50415050|methyl tri-O-methylbrevifolin carboxylate
Canonical SMILES: COC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(OC)c(OC)c3c21
Standard InChI: InChI=1S/C16H14O8/c1-21-13-9(18)5-7-11(14(13)22-2)10-6(15(19)23-3)4-8(17)12(10)24-16(7)20/h5-6,18H,4H2,1-3H3
Standard InChI Key: CMUWVXAFOAEMLK-UHFFFAOYSA-N
Molfile:
RDKit 2D
24 26 0 0 0 0 0 0 0 0999 V2000
8.9757 -5.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9745 -6.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6889 -7.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6871 -5.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4019 -5.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4008 -6.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8326 -5.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1156 -5.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2616 -5.3506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2602 -7.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.1156 -4.5194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6905 -7.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8321 -6.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1135 -6.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2853 -7.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1103 -7.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4482 -7.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2547 -6.9702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8884 -8.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0641 -8.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3157 -9.2386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9187 -9.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9774 -8.2401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5466 -6.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8 11 2 0
3 12 1 0
13 14 2 0
2 3 1 0
3 6 2 0
1 2 2 0
5 8 1 0
6 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 13 1 0
13 7 1 0
17 18 2 0
7 8 1 0
15 19 1 0
5 4 2 0
19 20 2 0
1 9 1 0
19 21 1 0
4 1 1 0
21 22 1 0
2 10 1 0
12 23 1 0
5 6 1 0
10 24 1 0
M END
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 334.28 | Molecular Weight (Monoisotopic): 334.0689 | AlogP: 1.36 | #Rotatable Bonds: 3 |
Polar Surface Area: 112.27 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 7.45 | CX Basic pKa: ┄ | CX LogP: 0.85 | CX LogD: 0.58 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: 1.48 |
References
1. Gayosso-De-Lucio J, Torres-Valencia M, Rojo-Domínguez A, Nájera-Peña H, Aguirre-López B, Salas-Pacheco J, Avitia-Domínguez C, Téllez-Valencia A.. (2009) Selective inactivation of triosephosphate isomerase from Trypanosoma cruzi by brevifolin carboxylate derivatives isolated from Geranium bellum Rose., 19 (20): [PMID:19733070] [10.1016/j.bmcl.2009.08.055] |