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(1S,1'S,2'S,5S,5'S,6S)-2'-(hydroxymethyl)-5'-isopropyl-5-methyl-7-oxaspiro[bicyclo[4.1.0]heptane-2,1'-cyclopentan]-5-ol

ID: ALA3764618

Chembl Id: CHEMBL3764618

PubChem CID: 127027103

Max Phase: Preclinical

Molecular Formula: C15H26O3

Molecular Weight: 254.37

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)[C@@H]1CC[C@H](CO)[C@]12CC[C@](C)(O)[C@H]1O[C@H]12

Standard InChI: InChI=1S/C15H26O3/c1-9(2)11-5-4-10(8-16)15(11)7-6-14(3,17)12-13(15)18-12/h9-13,16-17H,4-8H2,1-3H3/t10-,11+,12+,13-,14+,15-/m1/s1

Standard InChI Key: HCQILPTZDJSPJO-ULXLPNHUSA-N

HSD11B1 Tclin 11-beta-hydroxysteroid dehydrogenase 1 (5910 Activities)

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

HSD11B2 Tchem 11-beta-hydroxysteroid dehydrogenase 2 (1168 Activities)

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

BJ (6930 Activities)

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

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

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

Molecular Weight: 254.37	Molecular Weight (Monoisotopic): 254.1882	AlogP: 1.96	#Rotatable Bonds: 2
Polar Surface Area: 52.99	Molecular Species: NEUTRAL	HBA: 3	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.96	CX Basic pKa: ┄	CX LogP: 1.69	CX LogD: 1.69
Aromatic Rings: ┄	Heavy Atoms: 18	QED Weighted: 0.74	Np Likeness Score: 2.82

1. Ling T, Gautam LN, Griffith E, Das S, Lang W, Shadrick WR, Shelat A, Lee R, Rivas F.. (2016) Synthesis and evaluation of colletoic acid core derivatives., 110 [PMID:26820555] [10.1016/j.ejmech.2016.01.027]

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