Molecule

Crebanine; (S)-form

AlkaPlorer ID: AK293179

Synonym: None

IUPAC Name: 15,16-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaene

SMILES: COC1=C(OC)C2=C(C=C1)C1=C3C(=CC4=C1OCO4)CCN(C)C3C2

InChI: InChI=1S/C20H21NO4/c1-21-7-6-11-8-16-20(25-10-24-16)18-12-4-5-15(22-2)19(23-3)13(12)9-14(21)17(11)18/h4-5,8,14H,6-7,9-10H2,1-3H3

InChIKey: UVDQDNQWGQFIAO-UHFFFAOYSA-N

PubChem CID: 159999

CAS: 25127-29-1

LOTUS: LTS0130605

NPASS: NPC476432

COCONUT: CNP0159918.2

data_source: manually

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Fissistigma oldhamii	Fissistigma	Annonaceae	Magnoliales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Stephania venosa	Stephania	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Stephania	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Stephania	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Stephania	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Molecule Weight: 339.3910000000001

TPSA？: 40.16

MolLogP？: 3.184600000000001

Number of H-Donors: 0

Number of H-Acceptors: 5

RingCount: 5

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Cyclin-dependent kinase 2	IC50	50000.0	nM	10.1016/j.bmcl.2010.01.007
None	ADMET	CC50	100000.0	nM	10.1016/j.bmc.2006.10.034
None	B-cell	IC50	100000.0	nM	10.1016/j.bmc.2006.10.034
None	T-cell	IC50	100000.0	nM	10.1016/j.bmc.2006.10.034