Molecule

Indicine

AlkaPlorer ID: AK002984

Synonym: None

IUPAC Name: [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

SMILES: CC(C)C(O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)O

InChI: InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12-,13-,15?/m1/s1

InChIKey: SFVVQRJOGUKCEG-MZWNRHJESA-N

PubChem CID: 44285612

NPASS: NPC173690

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Heliotropium indicum	Heliotropium	Heliotropiaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Opuntia ficus-indica	Opuntia	Cactaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Heliotropium amplexicaule	Heliotropium	Heliotropiaceae	Boraginales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Mirabilis jalapa	Mirabilis	Nyctaginaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Senecio	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Senecio	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 299.367

TPSA？: 90.23

MolLogP？: -0.3273000000000007

Number of H-Donors: 3

Number of H-Acceptors: 6

RingCount: 2

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A204	IC50	34.0	ug.mL-1	10.1021/jm00403a008
Homo sapiens	A204	IC50	34.0	ug.mL-1	10.1021/np50058a005