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Compounds
ALA1159459

2-[13,17,18-trihydroxy-2,10,14-trioxo-5,21-di(3,4,5-trihydroxyphenylcarbonyloxy)-7-(3,4,5-trihydroxyphenylcarbonyloxymethyl)-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

ID: ALA1159459

Chembl Id: CHEMBL1159459

PubChem CID: 46905117

Max Phase: Preclinical

Molecular Formula: C41H32O27

Molecular Weight: 956.68

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)C[C@@H]1C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@H](O)C(=O)O4)[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1

Standard InChI: InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30-,31+,33-,34+,41+/m0/s1

Standard InChI Key: YGVHOSGNOYKRIH-NPERRDTRSA-N

Alternative Forms

Parent:

ALA1159459
2-[(4R,5R,7R,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid

Associated Targets(Human)

PRKD3 Tchem Protein kinase C (PKC) (1010 Activities)

Discover Target: PRKD3

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

PRKD3 Tchem Protein kinase C, PKC; classical/novel (71 Activities)

Discover Target: PRKD3

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: 956.68	Molecular Weight (Monoisotopic): 956.1131	AlogP: 0.02	#Rotatable Bonds: 9
Polar Surface Area: 447.09	Molecular Species: ACID	HBA: 26	HBD: 13
#RO5 Violations: 3	HBA (Lipinski): 27	HBD (Lipinski): 13	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.16	CX Basic pKa: ┄	CX LogP: 3.02	CX LogD: -0.70
Aromatic Rings: 4	Heavy Atoms: 68	QED Weighted: 0.05	Np Likeness Score: 1.30

References

1. Kashiwada Y, Nonaka G, Nishioka I, Ballas LM, Jiang JB, Janzen WP, Lee K. (1992) Tannins as selective inhibitors of protein kinase C, 2 (3): [10.1016/S0960-894X(01)81072-6]

Source

Source(1):

Scientific Literature