Molecule

None

AlkaPlorer ID: AK323127

Synonym: None

IUPAC Name: None

Structure

SMILES: C=C(C[C@]12C[C@@H](C)C[C@H](O1)[C@H]1O[C@]3(C[C@H]1O2)NC[C@H](C)C[C@@H]3C)[C@H]1O[C@@](O)([C@H](O)[C@@H]2C[C@H]3O[C@@]4(CC[C@]5(CC=C[C@@H](/C=C/CCC(=O)O)O5)O4)[C@H](C)C[C@H]3O2)[C@H](C)C[C@@H]1C

InChI: InChI=1S/C47H71NO12/c1-26-18-36-41-38(24-45(58-41)30(5)17-27(2)25-48-45)56-44(22-26,55-36)23-29(4)40-28(3)19-32(7)47(52,59-40)42(51)37-21-35-34(53-37)20-31(6)46(57-35)16-15-43(60-46)14-10-12-33(54-43)11-8-9-13-39(49)50/h8,10-12,26-28,30-38,40-42,48,51-52H,4,9,13-25H2,1-3,5-7H3,(H,49,50)/b11-8+/t26-,27+,28-,30-,31+,32+,33+,34+,35+,36-,37-,38+,40-,41+,42+,43-,44+,45-,46+,47+/m0/s1

InChIKey: BVZWTQCTAVYACS-UGLFOIIFSA-N

Reference

PubChem CID: 11285911

NPASS: NPC480506

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Azadinium spinosum	Azadinium	Amphidomataceae	Gonyaulacales	Dinophyceae	None	None	Eukaryota
Azadinium spinosum	Azadinium	Amphidomataceae	Gonyaulacales	Dinophyceae	None	None	Eukaryota

Properties Information

Molecule Weight: 842.08

TPSA？: 163.62999999999997

MolLogP？: 6.255800000000006

Number of H-Donors: 4

Number of H-Acceptors: 12

RingCount: 9

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
None	ADMET	Activity	40.0	%	10.1021/jm061063g
None	ADMET	Activity	85.0	%	10.1021/jm061063g
None	ADMET	Activity	90.0	%	10.1021/jm061063g
None	ADMET	Activity	nan	None	10.1021/jm061063g
None	ADMET	IC50	0.87	nM	10.1021/jm061063g
None	ADMET	IC50	32.0	nM	10.1021/jm061063g
None	COLO	Activity	-0.15	None	10.1021/jm061063g
None	COLO	Activity	40.0	%	10.1021/jm061063g
None	COLO	Activity	nan	None	10.1021/jm061063g
None	NON-PROTEIN TARGET	EC50	960.0	nM	10.1021/np500555k
None	NON-PROTEIN TARGET	EC50	1100.0	nM	10.1021/np500555k
None	NON-PROTEIN TARGET	EC50	1300.0	nM	10.1021/np500555k