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(1S,2R,3R,5R,6S,7S,7aR)-3-(hydroxymethyl)-5-methylhexahydro-1H-pyrrolizine-1,2,6,7-tetraol; (+)-7-epi-hyacinthacine C1

ID: ALA4440535

Chembl Id: CHEMBL4440535

PubChem CID: 155514585

Max Phase: Preclinical

Molecular Formula: C9H17NO5

Molecular Weight: 219.24

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@@H]1[C@H](O)[C@@H](O)[C@@H]2[C@H](O)[C@H](O)[C@@H](CO)N21

Standard InChI:  InChI=1S/C9H17NO5/c1-3-6(12)8(14)5-9(15)7(13)4(2-11)10(3)5/h3-9,11-15H,2H2,1H3/t3-,4-,5-,6+,7-,8+,9+/m1/s1

Standard InChI Key:  TXKSAMJHOAHOGY-JVENVTDCSA-N

Alternative Forms

  1. Parent:

    ALA4440535

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Associated Targets(Human)

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Alpha-mannosidase (234 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GLB1 Beta-galactosidase (500 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alpha-galactosidase (362 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
uidA Beta-glucuronidase (93 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GUSB Beta-glucuronidase (291 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 219.24Molecular Weight (Monoisotopic): 219.1107AlogP: -3.12#Rotatable Bonds: 1
Polar Surface Area: 104.39Molecular Species: BASEHBA: 6HBD: 5
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 8.43CX Basic pKa: 15.76CX LogP: -2.83CX LogD: -3.89
Aromatic Rings: Heavy Atoms: 15QED Weighted: 0.32Np Likeness Score: 2.04

References

1. Carroll AW, Willis AC, Hoshino M, Kato A, Pyne SG..  (2019)  Corrected Structure of Natural Hyacinthacine C1 via Total Synthesis.,  82  (2): [PMID:30714734] [10.1021/acs.jnatprod.8b00879]

Source