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Compounds
ALA1945737

caviunin 7-O-[beta-D-apiofuranosyl-(1->6)-beta-D-glucopyranoside]

ID: ALA1945737

Chembl Id: CHEMBL1945737

PubChem CID: 57399533

Max Phase: Preclinical

Molecular Formula: C30H36O17

Molecular Weight: 668.60

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(OC)c(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1OC

Standard InChI: InChI=1S/C30H36O17/c1-39-14-6-16(41-3)15(40-2)5-12(14)13-8-43-17-7-18(26(42-4)23(34)20(17)21(13)32)46-28-25(36)24(35)22(33)19(47-28)9-44-29-27(37)30(38,10-31)11-45-29/h5-8,19,22,24-25,27-29,31,33-38H,9-11H2,1-4H3/t19-,22-,24+,25-,27+,28-,29-,30-/m1/s1

Standard InChI Key: WIOFFAMWIKGCQE-GYXGAVCMSA-N

Alternative Forms

Parent:

ALA1945737
7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-methoxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one

Associated Targets(Human)

Ishikawa (877 Activities)

Explore this target

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

Associated Targets(non-human)

Rattus norvegicus (775804 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: 668.60	Molecular Weight (Monoisotopic): 668.1952	AlogP: -1.16	#Rotatable Bonds: 11
Polar Surface Area: 245.66	Molecular Species: NEUTRAL	HBA: 17	HBD: 7
#RO5 Violations: 3	HBA (Lipinski): 17	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.85	CX Basic pKa: ┄	CX LogP: -0.79	CX LogD: -0.92
Aromatic Rings: 3	Heavy Atoms: 47	QED Weighted: 0.13	Np Likeness Score: 2.01

References

1. Dixit P, Chillara R, Khedgikar V, Gautam J, Kushwaha P, Kumar A, Singh D, Trivedi R, Maurya R.. (2012) Constituents of Dalbergia sissoo Roxb. leaves with osteogenic activity., 22 (2): [PMID:22212722] [10.1016/j.bmcl.2011.12.036]

Source

Source(1):

Scientific Literature