6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21,22-di(3,4,5-trihydroxyphenylcarbonyloxy)-19-(3,4,5-trihydroxyphenylcarbonyloxymethyl)-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,14-tetraene

ID: ALA1159460

PubChem CID: 46905118

Max Phase: Preclinical

Molecular Formula: C41H30O27

Molecular Weight: 954.66

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C1O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3C3C1=CC(=O)C(O)(O)C3(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/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)62-9-22-30-32(65-35(55)11-3-17(44)27(51)18(45)4-11)33(39(63-22)67-36(56)12-5-19(46)28(52)20(47)6-12)66-37(57)13-7-21(48)29(53)31-24(13)25-14(38(58)64-30)8-23(49)40(59,60)41(25,61)68-31/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25?,30-,32+,33-,39-,41?/m1/s1

Standard InChI Key: NUPTUAXNMUIMFS-CCJKHJEZSA-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: 954.66	Molecular Weight (Monoisotopic): 954.0974	AlogP: -1.08	#Rotatable Bonds: 7
Polar Surface Area: 450.25	Molecular Species: NEUTRAL	HBA: 27	HBD: 14
#RO5 Violations: 3	HBA (Lipinski): 27	HBD (Lipinski): 14	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.56	CX Basic pKa: ┄	CX LogP: 2.93	CX LogD: 2.67
Aromatic Rings: 4	Heavy Atoms: 68	QED Weighted: 0.05	Np Likeness Score: 1.37

6,7,11,12,12-pentahydroxy-3,13,16-trioxo-21,22-di(3,4,5-trihydroxyphenylcarbonyloxy)-19-(3,4,5-trihydroxyphenylcarbonyloxymethyl)-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,14-tetraene

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source