Phakellistatin 16
AlkaPlorer ID: AK099179
Synonym: None
IUPAC Name: 2-[(3S,6S,9S,12S,15S,18S,21S,24S,27S)-24-benzyl-15-[3-(diaminomethylideneamino)propyl]-6-[(1R)-1-hydroxyethyl]-18-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetic acid
Structure
SMILES: CC(C)[C@@H]1N=C(O)[C@H](C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CO)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](CC2=CC=CC=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H]([C@@H](C)O)N=C1O
InChI: InChI=1S/C48H68N12O14/c1-24(2)37-45(72)59-38(26(4)62)46(73)56-33(21-28-14-16-29(63)17-15-28)47(74)60-19-9-13-35(60)44(71)55-31(20-27-10-6-5-7-11-27)41(68)54-32(22-36(64)65)42(69)57-34(23-61)43(70)53-30(12-8-18-51-48(49)50)40(67)52-25(3)39(66)58-37/h5-7,10-11,14-17,24-26,30-35,37-38,61-63H,8-9,12-13,18-23H2,1-4H3,(H,52,67)(H,53,70)(H,54,68)(H,55,71)(H,56,73)(H,57,69)(H,58,66)(H,59,72)(H,64,65)(H4,49,50,51)/t25-,26+,30-,31-,32-,33-,34-,35-,37-,38-/m0/s1
InChIKey: HWZJEQDZVPMMCZ-CRKMPNTNSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Phakellia fusca | Phakellia | Axinellidae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1037.1419999999998
TPSA？: 440.9200000000001
MolLogP？: 2.569770000000014
Number of H-Donors: 15
Number of H-Acceptors: 14
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Bel-7402 | IC50 | 14300.0 | nM | 10.1021/np9008267 |
| Mus musculus | P388 | IC50 | 5400.0 | nM | 10.1021/np9008267 |