Cyclonellin
AlkaPlorer ID: AK062642
Synonym: ''
IUPAC Name: 2-[(3S,6S,9S,15S,18S,21S,24S,27S)-6-[3-(diaminomethylideneamino)propyl]-21-[(1R)-1-hydroxyethyl]-3,24-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontan-15-yl]acetamide
Structure
SMILES: C[C@@H]1N=C(O)[C@H]([C@@H](C)O)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(=N)O)N=C1O
InChI: InChI=1S/C45H62N12O12/c1-23-37(62)53-32(22-35(46)61)44(69)57-19-4-7-33(57)40(65)51-29(6-3-17-49-45(47)48)38(63)54-31(21-26-11-15-28(60)16-12-26)43(68)56-18-5-8-34(56)41(66)52-30(20-25-9-13-27(59)14-10-25)39(64)55-36(24(2)58)42(67)50-23/h9-16,23-24,29-34,36,58-60H,3-8,17-22H2,1-2H3,(H2,46,61)(H,50,67)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,64)(H4,47,48,49)/t23-,24+,29-,30-,31-,32-,33-,34-,36-/m0/s1
InChIKey: QJCLMDOTVMDUCX-ACOBSCFGSA-N
Reference
Cyclonellin, a New Cyclic Octapeptide from the Marine Sponge <i>Axinella</i> <i>carteri</i>
PubChem CID: 21576266
LOTUS: LTS0111902
SuperNatural Ⅲ: SN0306855-01
NPASS: NPC296968
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Stylissa flabelliformis | Stylissa | Axinellidae | Axinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 963.0629999999996
TPSA？: 402.8300000000001
MolLogP？: 2.418540000000008
Number of H-Donors: 14
Number of H-Acceptors: 13
RingCount: 5