imperialine-3beta-D-glucoside

ID: ALA3787024

Cas Number: 67968-40-5

PubChem CID: 132538

Product Number: I664381, Order Now?

Max Phase: Preclinical

Molecular Formula: C33H53NO8

Molecular Weight: 591.79

Molecule Type: Small molecule

In stock!

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O

Standard InChI: InChI=1S/C33H53NO8/c1-16-4-7-27-33(3,40)22-6-5-18-19(21(22)14-34(27)13-16)11-23-20(18)12-25(36)24-10-17(8-9-32(23,24)2)41-31-30(39)29(38)28(37)26(15-35)42-31/h16-24,26-31,35,37-40H,4-15H2,1-3H3/t16-,17-,18+,19+,20-,21-,22+,23-,24+,26+,27-,28+,29-,30+,31+,32+,33-/m0/s1

Standard InChI Key: DHQFYEJMFMYGCV-DLJWJMOOSA-N

Molfile:

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M  END

Associated Targets(non-human)

Trachea (249 Activities)

Explore this target

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

ache Acetylcholinesterase (12221 Activities)

Discover Target: ache

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

BCHE Cholinesterase (8742 Activities)

Discover Target: BCHE

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

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

Calculated Properties

Molecular Weight: 591.79	Molecular Weight (Monoisotopic): 591.3771	AlogP: 1.71	#Rotatable Bonds: 3
Polar Surface Area: 139.92	Molecular Species: BASE	HBA: 9	HBD: 5
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 5	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 12.21	CX Basic pKa: 9.86	CX LogP: 1.45	CX LogD: -0.97
Aromatic Rings: ┄	Heavy Atoms: 42	QED Weighted: 0.31	Np Likeness Score: 2.82

References

1. Li Y, Yili A, Li J, Muhamat A, Aisa HA.. (2016) New isosteroidal alkaloids with tracheal relaxant effect from the bulbs of Fritillaria pallidiflora Schrenk., 26 (8): [PMID:26965859] [10.1016/j.bmcl.2016.03.001]
2. Liu YM, Feng YD, Lu X, Nie JB, Li W, Wang LN, Tian LJ, Liu QH.. (2017) Isosteroidal alkaloids as potent dual-binding site inhibitors of both acetylcholinesterase and butyrylcholinesterase from the bulbs of Fritillaria walujewii., 137 [PMID:28605675] [10.1016/j.ejmech.2017.06.007]

imperialine-3beta-D-glucoside

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source