Molecule

calyciphylline N

AlkaPlorer ID: AK047470

Synonym: 'Calyciphylline N', '(-)-Calyciphylline N'

IUPAC Name: methyl (1S,5S,6R,9S,10S,16R,17R,20R)-20-hydroxy-5,9-dimethyl-3-azahexacyclo[11.5.1.16,10.01,9.02,6.016,19]icosa-2,13(19)-diene-17-carboxylate

Structure

SMILES: COC(=O)[C@@H]1C[C@]23C4=NC[C@@H](C)[C@]45CC[C@@]2(C)[C@H](CCC2=C3[C@@H]1CC2)[C@H]5O

InChI: InChI=1S/C23H31NO3/c1-12-11-24-20-22(12)9-8-21(2)16(18(22)25)7-5-13-4-6-14-15(19(26)27-3)10-23(20,21)17(13)14/h12,14-16,18,25H,4-11H2,1-3H3/t12-,14-,15-,16-,18-,21+,22+,23+/m1/s1

InChIKey: XGNHYBVLNTWPIF-SVNJQFOBSA-N

Reference

Calyciphyllines N−P, Alkaloids from <i>Daphniphyllum calycinum</i>

PubChem CID: 25209367

LOTUS: LTS0112633

NPASS: NPC481778

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Daphniphyllum calycinum	Daphniphyllum	Daphniphyllaceae	Saxifragales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 369.50500000000017

TPSA？: 58.89

MolLogP？: 3.534000000000003

Number of H-Donors: 1

Number of H-Acceptors: 4

RingCount: 7

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	KB	IC50	5.0	ug.mL-1	10.1021/np800515s
Mus musculus	L1210	IC50	5.0	ug.mL-1	10.1021/np800515s
Mus musculus	P388	IC50	55.0	ug.mL-1	10.1021/np800515s