Standard InChI: InChI=1S/C34H28O22/c35-14-1-10(2-15(36)23(14)43)30(48)52-9-22-27(47)28(54-31(49)11-3-16(37)24(44)17(38)4-11)29(55-32(50)12-5-18(39)25(45)19(40)6-12)34(53-22)56-33(51)13-7-20(41)26(46)21(42)8-13/h1-8,22,27-29,34-47H,9H2/t22-,27-,28+,29-,34+/m1/s1
Standard InChI Key: RATQVALKDAUZBW-XPMKZLBQSA-N
Associated Targets(Human)
TE-671 161 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
HCT-8 3484 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
A549 127892 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
KB 17409 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Acetylcholinesterase 18204 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Butyrylcholinesterase 7174 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
Activity Type
Relation
Activity value
Units
Action Type
Journal
PubMed Id
doi
Assay Aladdin ID
Mycolicibacterium smegmatis 8003 Activities
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
Properties
Molecular Weight: 788.58
Molecular Weight (Monoisotopic): 788.1072
AlogP: 0.70
#Rotatable Bonds: 9
Polar Surface Area: 377.42
Molecular Species: NEUTRAL
HBA: 22
HBD: 13
#RO5 Violations: 3
HBA (Lipinski): 22
HBD (Lipinski): 13
#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.55
CX Basic pKa:
CX LogP: 3.41
CX LogD: 3.11
Aromatic Rings: 4
Heavy Atoms: 56
QED Weighted: 0.06
Np Likeness Score: 0.85
References
1.Kashiwada Y, Nonaka G, Nishioka I, Chang JJ, Lee KH.. (1992) Antitumor agents, 129. Tannins and related compounds as selective cytotoxic agents., 55 (8):[PMID:1431932][10.1021/np50086a002]
2.Lin T, Hsu F, Cheng J. (1993) Antihypertensive Activity of Corilagin and Chebulinic Acid, Tannins from Lumnitzera, racemosa, 56 (4):[10.1021/np50094a030]
3.Nyamboki DK, Bedane KG, Hassan K, Brieger L, Strohmann C, Spiteller M, Matasyoh JC.. (2021) Cytotoxic Compounds from the Stem Bark of Two subsp. of Bersama abyssinica., 84 (5.0):[PMID:33974421][10.1021/acs.jnatprod.0c01141]
4.Kumar N, Kumar V, Anand P, Kumar V, Ranjan Dwivedi A, Kumar V.. (2022) Advancements in the development of multi-target directed ligands for the treatment of Alzheimer's disease., 61 [PMID:35398739][10.1016/j.bmc.2022.116742]
