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(4aS,5S,6S,7R,7aS)-methyl 1,5,6,7-tetrahydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

ID: ALA1076150

Chembl Id: CHEMBL1076150

PubChem CID: 46879345

Max Phase: Preclinical

Molecular Formula: C11H16O7

Molecular Weight: 260.24

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)C1=COC(O)[C@H]2[C@@H]1[C@H](O)[C@H](O)C2(C)O

Standard InChI: InChI=1S/C11H16O7/c1-11(16)6-5(7(12)8(11)13)4(9(14)17-2)3-18-10(6)15/h3,5-8,10,12-13,15-16H,1-2H3/t5-,6-,7+,8+,10?,11?/m1/s1

Standard InChI Key: KDLPGKIZDNSZPG-GBMUQSRFSA-N

Parent:

ALA1076150
methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

CD81 Tchem CD81 antigen (15 Activities)

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

Hepatitis C virus (23859 Activities)

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

Vesicular stomatitis virus (4460 Activities)

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 260.24	Molecular Weight (Monoisotopic): 260.0896	AlogP: -1.89	#Rotatable Bonds: 1
Polar Surface Area: 116.45	Molecular Species: NEUTRAL	HBA: 7	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.95	CX Basic pKa: ┄	CX LogP: -1.96	CX LogD: -1.96
Aromatic Rings: ┄	Heavy Atoms: 18	QED Weighted: 0.41	Np Likeness Score: 2.71

1. Zhang H, Rothwangl K, Mesecar AD, Sabahi A, Rong L, Fong HH.. (2009) Lamiridosins, hepatitis C virus entry inhibitors from Lamium album., 72 (12): [PMID:19904996] [10.1021/np900549e]

Source(1):