2-[6,7,8,11,12,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxyphenylcarbonyloxy)-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10,12,14-hexaen-13-yloxy]-3,4,5-trihydroxybenzoic acid

ID: ALA1159468

PubChem CID: 46905124

Max Phase: Preclinical

Molecular Formula: C34H26O23

Molecular Weight: 802.56

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(O[C@@H]1O[C@@H]2COC(=O)c3cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1

Standard InChI: InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(50)57-34-27(47)29-23(43)16(55-34)6-53-32(51)9-5-15(54-28-10(30(48)49)4-14(38)21(41)26(28)46)22(42)25(45)18(9)17-8(33(52)56-29)3-13(37)20(40)24(17)44/h1-5,16,23,27,29,34-47H,6H2,(H,48,49)/t16-,23-,27-,29+,34+/m1/s1

Standard InChI Key: XFKDUNXJRVJLRK-GEFDNOIESA-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: 802.56	Molecular Weight (Monoisotopic): 802.0865	AlogP: 0.61	#Rotatable Bonds: 5
Polar Surface Area: 397.65	Molecular Species: ACID	HBA: 22	HBD: 14
#RO5 Violations: 3	HBA (Lipinski): 23	HBD (Lipinski): 14	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.45	CX Basic pKa: ┄	CX LogP: 1.65	CX LogD: -2.55
Aromatic Rings: 4	Heavy Atoms: 57	QED Weighted: 0.07	Np Likeness Score: 1.53

2-[6,7,8,11,12,22,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxyphenylcarbonyloxy)-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4(9),5,7,10,12,14-hexaen-13-yloxy]-3,4,5-trihydroxybenzoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source