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Compounds
ALA2368573

sanguiin H-6

ID: ALA2368573

Chembl Id: CHEMBL2368573

PubChem CID: 73354402

Max Phase: Preclinical

Molecular Formula: C82H54O52

Molecular Weight: 1871.28

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: Sanguiin H-6 | CHEMBL2368573

Canonical SMILES: O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c(Oc4cc(C(=O)O[C@@H]5O[C@@H]6COC(=O)c7cc(O)c(O)c(O)c7-c7c(cc(O)c(O)c7O)C(=O)O[C@H]6[C@@H]6OC(=O)c7cc(O)c(O)c(O)c7-c7cc(O)c(O)c(O)c7C(=O)O[C@@H]56)cc(O)c4O)c3C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1

Standard InChI: InChI=1S/C82H54O52/c83-23-1-14(2-24(84)45(23)93)71(112)133-81-69-68(130-77(118)21-10-31(91)50(98)57(105)39(21)40-22(78(119)131-69)11-32(92)51(99)58(40)106)65-35(126-81)13-123-74(115)19-8-29(89)52(100)59(107)41(19)43-44(80(121)128-65)66(63(111)62(110)61(43)109)124-33-4-15(3-25(85)46(33)94)72(113)134-82-70-67(129-75(116)17-6-27(87)47(95)54(102)36(17)16-5-26(86)53(101)60(108)42(16)79(120)132-70)64-34(125-82)12-122-73(114)18-7-28(88)48(96)55(103)37(18)38-20(76(117)127-64)9-30(90)49(97)56(38)104/h1-11,34-35,64-65,67-70,81-111H,12-13H2/t34-,35-,64-,65-,67+,68+,69-,70-,81+,82+/m1/s1

Standard InChI Key: PAURBGYTYAPASF-UTIVGCTBSA-N

Alternative Forms

Parent:

ALA2368573
[(1R,2S,19R,20S,22R)-36-[5-[[(1R,2S,19R,20S,22R)-7,8,9,13,14,15,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl]oxy

Associated Targets(Human)

TE-671 (161 Activities)

Explore this target

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

HCT-8 (3484 Activities)

Explore this target

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

A549 (127892 Activities)

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

KB (17409 Activities)

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

Associated Targets(non-human)

Sqle Squalene monooxygenase (69 Activities)

Discover Target: Sqle

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: Unknown	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: 1871.28	Molecular Weight (Monoisotopic): 1870.1581	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Abe I, Kashiwagi Y, Noguchi H, Tanaka T, Ikeshiro Y, Kashiwada Y.. (2001) Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase., 64 (8): [PMID:11520216] [10.1021/np010100y]
2. 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]

Source

Source(1):

Scientific Literature