Molecule

Axinastatin 5

AlkaPlorer ID: AK058001

Synonym: None

IUPAC Name: (1S,7S,10S,13S,19S,22S,25S,28S)-25-[(2S)-butan-2-yl]-10-[(4-hydroxyphenyl)methyl]-22,28-bis(2-methylpropyl)-13-propan-2-yl-3,9,12,15,21,24,27,30-octazatetracyclo[28.3.0.03,7.015,19]tritriacontane-2,8,11,14,20,23,26,29-octone

Structure

SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C1O

InChI: InChI=1S/C47H72N8O9/c1-9-29(8)39-44(61)50-34(24-27(4)5)45(62)55-22-12-15-37(55)46(63)53-20-10-13-35(53)42(59)49-33(25-30-16-18-31(56)19-17-30)41(58)51-38(28(6)7)47(64)54-21-11-14-36(54)43(60)48-32(23-26(2)3)40(57)52-39/h16-19,26-29,32-39,56H,9-15,20-25H2,1-8H3,(H,48,60)(H,49,59)(H,50,61)(H,51,58)(H,52,57)/t29-,32-,33-,34-,35-,36-,37-,38-,39-/m0/s1

InChIKey: KNXXTOUAFIKUBF-LABREUDNSA-N

Reference

Isolation and structure of axinastatin 5 from a republic of comoros marine sponge

PubChem CID: 10079407

LOTUS: LTS0013553

SuperNatural Ⅲ: SN0190697-02

NPASS: NPC261934

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Potentilla indica	Potentilla	Rosaceae	Rosales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Stylissa flabelliformis	Stylissa	Axinellidae	Axinellida	Demospongiae	Porifera	Metazoa	Eukaryota
Clusia grandiflora	Clusia	Clusiaceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Alcaligenes faecalis	Alcaligenes	Alcaligenaceae	Burkholderiales	Betaproteobacteria	Pseudomonadota	None	Bacteria
Pedicularis lasiophrys	Pedicularis	Orobanchaceae	Lamiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Pardachirus pavoninus	Pardachirus	Soleidae	Pleuronectiformes	Actinopteri	Chordata	Metazoa	Eukaryota
Intsia bijuga	Intsia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Peltodoris nobilis	Peltodoris	Discodorididae	Nudibranchia	Gastropoda	Mollusca	Metazoa	Eukaryota
Cassinia aculeata	Cassinia	Asteraceae	Asterales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Acacia georginae	Acacia	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Picrodendron baccatum	Picrodendron	Picrodendraceae	Malpighiales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 893.1399999999996

TPSA？: 244.11

MolLogP？: 6.341100000000007

Number of H-Donors: 6

Number of H-Acceptors: 9

RingCount: 5

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	A498	GI50	2.3	ug.mL-1	10.1016/S0960-894X(01)80843-X
Homo sapiens	BXPC-3	Activity	0.68	ug ml-1	10.1021/np700738k
Homo sapiens	DU-145	Activity	0.87	ug ml-1	10.1021/np700738k
Homo sapiens	KM-20L2	Activity	0.28	ug ml-1	10.1021/np700738k
Homo sapiens	KM-20L2	GI50	0.7	ug.mL-1	10.1016/S0960-894X(01)80843-X
Homo sapiens	MCF7	Activity	1.4	ug ml-1	10.1021/np700738k
Homo sapiens	NCI-H460	Activity	0.82	ug ml-1	10.1021/np700738k
Homo sapiens	NCI-H460	GI50	0.5	ug.mL-1	10.1016/S0960-894X(01)80843-X
Homo sapiens	OVCAR-3	GI50	0.3	ug.mL-1	10.1016/S0960-894X(01)80843-X
Homo sapiens	SF-268	Activity	1.8	ug ml-1	10.1021/np700738k
Homo sapiens	SF-295	GI50	1.6	ug.mL-1	10.1016/S0960-894X(01)80843-X
Homo sapiens	SK-MEL-5	GI50	0.5	ug.mL-1	10.1016/S0960-894X(01)80843-X
Mus musculus	P388	Activity	1.9	ug ml-1	10.1021/np700738k
Mus musculus	P388	ED50	3.5	ug ml-1	10.1016/S0960-894X(01)80843-X