5-hydroxy-2,3,4-tri(3,4,5-trihydroxyphenylcarbonyloxy)-6-(3,4,5-trihydroxyphenylcarbonyloxymethyl)tetrahydro-2H-pyran

ID: ALA1159463

PubChem CID: 11968981

Max Phase: Preclinical

Molecular Formula: C34H28O22

Molecular Weight: 788.58

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1

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-UEKZKNBCSA-N

Molfile:

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M  END

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

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: 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, 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]
2. Duan D, Li Z, Luo H, Zhang W, Chen L, Xu X.. (2004) Antiviral compounds from traditional Chinese medicines Galla Chinese as inhibitors of HCV NS3 protease., 14 (24): [PMID:15546725] [10.1016/j.bmcl.2004.09.067]

5-hydroxy-2,3,4-tri(3,4,5-trihydroxyphenylcarbonyloxy)-6-(3,4,5-trihydroxyphenylcarbonyloxymethyl)tetrahydro-2H-pyran

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source