Bersavine

ID: ALA4590539

PubChem CID: 155567943

Max Phase: Preclinical

Molecular Formula: C42H51N3O6

Molecular Weight: 693.88

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCN(CC)Cc1cc2cc(c1O)Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3

Standard InChI: InChI=1S/C42H51N3O6/c1-8-45(9-2)25-30-18-27-20-34-39-29(15-17-44(34)4)23-38(48-6)41(49-7)42(39)51-36-24-32-28(22-35(36)47-5)14-16-43(3)33(32)19-26-10-12-31(13-11-26)50-37(21-27)40(30)46/h10-13,18,21-24,33-34,46H,8-9,14-17,19-20,25H2,1-7H3/t33-,34+/m0/s1

Standard InChI Key: XJBJIWASMVFSOF-SZAHLOSFSA-N

Molfile:

 
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M  END

Associated Targets(Human)

PREP Tchem Prolyl endopeptidase (1176 Activities)

Discover Target: PREP

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 693.88	Molecular Weight (Monoisotopic): 693.3778	AlogP: 7.70	#Rotatable Bonds: 7
Polar Surface Area: 76.10	Molecular Species: BASE	HBA: 9	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 6.73	CX Basic pKa: 10.26	CX LogP: 5.60	CX LogD: 4.15
Aromatic Rings: 4	Heavy Atoms: 51	QED Weighted: 0.21	Np Likeness Score: 1.33

References

1. Hostalkova A, Marikova J, Opletal L, Korabecny J, Hulcova D, Kunes J, Novakova L, Perez DI, Jun D, Kucera T, Andrisano V, Siatka T, Cahlikova L.. (2019) Isoquinoline Alkaloids from Berberis vulgaris as Potential Lead Compounds for the Treatment of Alzheimer's Disease., 82 (2): [PMID:30701972] [10.1021/acs.jnatprod.8b00592]

Bersavine

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source