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(-)-calystegine B2

ID: ALA513797

Chembl Id: CHEMBL513797

PubChem CID: 23642747

Max Phase: Preclinical

Molecular Formula: C7H13NO4

Molecular Weight: 175.18

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: (-)-Calystegine B2 | (-)-calystegine B2|CHEMBL513797

Canonical SMILES: O[C@H]1[C@H](O)[C@H](O)[C@@]2(O)CC[C@@H]1N2

Standard InChI: InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3-,4+,5-,6-,7-/m0/s1

Standard InChI Key: FXFBVZOJVHCEDO-REQIZBSHSA-N

Sinorhizobium meliloti (74 Activities)

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

Agrobacterium tumefaciens (620 Activities)

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

Agrobacterium rhizogenes (2 Activities)

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

Medicago sativa (511 Activities)

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

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

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: 175.18	Molecular Weight (Monoisotopic): 175.0845	AlogP: -2.48	#Rotatable Bonds: 0
Polar Surface Area: 92.95	Molecular Species: BASE	HBA: 5	HBD: 5
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.13	CX Basic pKa: 8.57	CX LogP: -2.15	CX LogD: -3.35
Aromatic Rings: 0	Heavy Atoms: 12	QED Weighted: 0.28	Np Likeness Score: 2.80

1. Goldmann A, Message B, Tepfer D, Molyneux RJ, Duclos O, Boyer FD, Pan YT, Elbein AD.. (1996) Biological activities of the nortropane alkaloid, calystegine B2, and analogs: structure-function relationships., 59 (12): [PMID:8988598] [10.1021/np960409v]

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