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

ID: ALA4437435

Chembl Id: CHEMBL4437435

PubChem CID: 155512567

Max Phase: Preclinical

Molecular Formula: C9H17NO5

Molecular Weight: 219.24

Molecule Type: Unknown

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-/m0/s1

Standard InChI Key:  TXKSAMJHOAHOGY-QTZLMMOVSA-N

Alternative Forms

1. Parent:

   

   ALA4437435

   ---

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

Calculated Properties

Molecular Weight: 219.24

Molecular Weight (Monoisotopic): 219.1107

AlogP: -3.12

#Rotatable Bonds: 1

Polar Surface Area: 104.39

Molecular Species: BASE

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.43

CX Basic pKa: 15.76

CX LogP: -2.83

CX LogD: -3.89

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.32

Np 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

Source(1):

• Scientific Literature