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Compounds
ALA7054

2-((11bR,12R)-9-Hydroxy-5b,11b-dihydro-6H-3,7,12-trioxa-benzo[a]cyclopenta[i]fluoren-2-yl)-propane-1,2-diol

ID: ALA7054

Chembl Id: CHEMBL7054

PubChem CID: 44264369

Max Phase: Preclinical

Molecular Formula: C20H18O6

Molecular Weight: 354.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@](O)(CO)c1cc2c3c(ccc2o1)[C@@H]1COc2cc(O)ccc2[C@@H]1O3

Standard InChI: InChI=1S/C20H18O6/c1-20(23,9-21)17-7-13-15(25-17)5-4-11-14-8-24-16-6-10(22)2-3-12(16)19(14)26-18(11)13/h2-7,14,19,21-23H,8-9H2,1H3/t14-,19-,20-/m0/s1

Standard InChI Key: JDKOSPKTKADBCU-GKCIPKSASA-N

Alternative Forms

Parent:

ALA7054
(2S)-2-[(1R,12R)-16-hydroxy-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),7,13(18),14,16-heptaen-7-yl]propane-1,2-diol

Associated Targets(non-human)

Gusb Beta-glucuronidase (17 Activities)

Discover Target: Gusb

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lyz1 Lysozyme C (11 Activities)

Discover Target: Lyz1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: Yes	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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 354.36	Molecular Weight (Monoisotopic): 354.1103	AlogP: 2.95	#Rotatable Bonds: 2
Polar Surface Area: 92.29	Molecular Species: NEUTRAL	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.42	CX Basic pKa: ┄	CX LogP: 1.63	CX LogD: 1.62
Aromatic Rings: 3	Heavy Atoms: 26	QED Weighted: 0.66	Np Likeness Score: 2.12

References

1. Ko HH, Weng JR, Tsao LT, Yen MH, Wang JP, Lin CN.. (2004) Anti-inflammatory flavonoids and pterocarpanoid from Crotalaria pallida and C. assamica., 14 (4): [PMID:15013012] [10.1016/j.bmcl.2003.11.074]

Source

Source(1):

Scientific Literature