Poecillastrin B; 48-Demethyl, 16-demethoxy
AlkaPlorer ID: AK310802
Synonym: Poecillastrin F
IUPAC Name: 16,21,25,29,31-pentahydroxy-19-[2-hydroxy-1-[[3,7,11-trihydroxy-12-[(7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl)amino]-2,6,8,10,14-pentamethylpentadec-8-enoyl]amino]propyl]-20,24,26,28,30,35-hexamethyl-13,17-dioxo-18,37-dioxa-14-azabicyclo[31.3.1]heptatriaconta-3,5,9,11,23,27-hexaene-15-carboxylic acid
Structure
SMILES: CC1=CCC(O)C(C)C(C(NC(=O)C(C)C(O)CCC(C)C(O)C(C)=CC(C)C(O)C(CC(C)C)NC(=O)C=CC(C)(C)C(=O)C(C)C(O)C(C)C)C(C)O)OC(=O)C(O)C(C(=O)O)NC(=O)C=CC=CCCC=CC=CCC2CC(C)CC(CC(O)C(C)C(O)C(C)=CC(C)C1O)O2
InChI: InChI=1S/C77H127N3O19/c1-42(2)36-58(78-63(86)34-35-77(17,18)73(93)54(15)66(87)43(3)4)70(91)50(11)40-48(9)68(89)46(7)31-33-60(83)53(14)74(94)80-64(55(16)81)72-52(13)59(82)32-30-45(6)67(88)47(8)39-49(10)69(90)51(12)61(84)41-57-38-44(5)37-56(98-57)28-26-24-22-20-19-21-23-25-27-29-62(85)79-65(75(95)96)71(92)76(97)99-72/h20,22-27,29-30,34-35,39-40,42-44,46-47,50-61,64-72,81-84,87-92H,19,21,28,31-33,36-38,41H2,1-18H3,(H,78,86)(H,79,85)(H,80,94)(H,95,96)
InChIKey: MCZKHQJFOAVQIL-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Poecillastra | Vulcanellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1398.8650000000002
TPSA？: 379.5
MolLogP？: 7.364100000000016
Number of H-Donors: 14
Number of H-Acceptors: 18
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|