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ID: ALA207963
Max Phase: Preclinical
Molecular Formula: C30H40O8
Molecular Weight: 528.64
Molecule Type: Small molecule
Associated Items:
ID: ALA207963
Max Phase: Preclinical
Molecular Formula: C30H40O8
Molecular Weight: 528.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1CC[C@@H]2[C@]3(C)COC(c4cc(OC)c(OC)cc4OC)O[C@@H]3CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O
Standard InChI: InChI=1S/C30H40O8/c1-17-7-10-25-29(2,20(17)9-8-18-21(31)15-36-27(18)32)12-11-26-30(25,3)16-37-28(38-26)19-13-23(34-5)24(35-6)14-22(19)33-4/h8,13-14,20-21,25-26,28,31H,1,7,9-12,15-16H2,2-6H3/b18-8+/t20-,21-,25+,26-,28?,29+,30+/m1/s1
Standard InChI Key: XNMZWTGSGGQIKM-QKINZDJFSA-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: 528.64 | Molecular Weight (Monoisotopic): 528.2723 | AlogP: 4.75 | #Rotatable Bonds: 6 |
Polar Surface Area: 92.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.52 | CX Basic pKa: | CX LogP: 4.35 | CX LogD: 4.35 |
Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: 2.37 |
1. Dai GF, Xu HW, Wang JF, Liu FW, Liu HM.. (2006) Studies on the novel alpha-glucosidase inhibitory activity and structure-activity relationships for andrographolide analogues., 16 (10): [PMID:16504503] [10.1016/j.bmcl.2006.02.011] |
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