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ID: ALA1779457
Max Phase: Preclinical
Molecular Formula: C72H58O10
Molecular Weight: 1083.25
Molecule Type: Small molecule
Associated Items:
ID: ALA1779457
Max Phase: Preclinical
Molecular Formula: C72H58O10
Molecular Weight: 1083.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc(OCc2ccccc2)c(-c2cc(/C=C/C(=O)c3c(O)cc(OCc4ccccc4)cc3OCc3ccccc3)ccc2OCc2ccccc2)c1)c1c(O)cc(OCc2ccccc2)cc1OCc1ccccc1
Standard InChI: InChI=1S/C72H58O10/c73-63(71-65(75)41-59(77-45-53-19-7-1-8-20-53)43-69(71)81-49-57-27-15-5-16-28-57)35-31-51-33-37-67(79-47-55-23-11-3-12-24-55)61(39-51)62-40-52(34-38-68(62)80-48-56-25-13-4-14-26-56)32-36-64(74)72-66(76)42-60(78-46-54-21-9-2-10-22-54)44-70(72)82-50-58-29-17-6-18-30-58/h1-44,75-76H,45-50H2/b35-31+,36-32+
Standard InChI Key: BNAXXLVIWYHLPZ-QUTRQNJUSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 1083.25 | Molecular Weight (Monoisotopic): 1082.4030 | AlogP: | #Rotatable Bonds: |
Polar Surface Area: | Molecular Species: | HBA: | HBD: |
#RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
1. Sagrera G, Bertucci A, Vazquez A, Seoane G.. (2011) Synthesis and antifungal activities of natural and synthetic biflavonoids., 19 (10): [PMID:21530273] [10.1016/j.bmc.2011.04.010] |
Source(1):