Phoriospongin A; Homologue (R = CH2CH(CH3)2), 22-epimer
AlkaPlorer ID: AK310246
Synonym: Phoriospongin B
IUPAC Name: N-[15-(2-amino-2-oxoethyl)-9-benzyl-18-(3-chlorobutan-2-yl)-28-hydroxy-12-(1-hydroxyethyl)-22,24,30-trimethyl-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-3-propyl-1-oxa-4,7,10,13,16,19,22,25-octazacyclotriacont-29-yl]-2-formamido-4-methylpentanamide
Structure
SMILES: CCCC1N=C(O)CN=C(O)C(CC2=CC=CC=C2)N=C(O)C(C(C)O)N=C(O)C(CC(=N)O)N=C(O)C(C(C)C(C)Cl)N=C(O)C(CC(C)C)N(C)C(=O)C(C)N=C(O)CC(O)C(N=C(O)C(CC(C)C)N=CO)C(C)OC1=O
InChI: InChI=1S/C53H84ClN11O15/c1-12-16-34-53(79)80-32(10)45(64-47(73)35(57-25-66)19-26(2)3)39(68)23-41(70)58-30(8)52(78)65(11)38(20-27(4)5)49(75)62-43(28(6)29(7)54)50(76)61-37(22-40(55)69)48(74)63-44(31(9)67)51(77)60-36(21-33-17-14-13-15-18-33)46(72)56-24-42(71)59-34/h13-15,17-18,25-32,34-39,43-45,67-68H,12,16,19-24H2,1-11H3,(H2,55,69)(H,56,72)(H,57,66)(H,58,70)(H,59,71)(H,60,77)(H,61,76)(H,62,75)(H,63,74)(H,64,73)
InChIKey: AJMDFTCNUCBHGU-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Callyspongia | Callyspongiidae | Haplosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1150.7699999999998
TPSA？: 424.4600000000001
MolLogP？: 6.421270000000012
Number of H-Donors: 13
Number of H-Acceptors: 15
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|