Poecillastrin B; 34,48-Didemethyl
AlkaPlorer ID: AK310805
Synonym: Poecillastrin G
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]-2-methoxy-24,26,28,30,35-pentamethyl-13,17-dioxo-18,37-dioxa-14-azabicyclo[31.3.1]heptatriaconta-3,5,9,11,23,27-hexaene-15-carboxylic acid
Structure
SMILES: COC1C=CC=CCCC=CC=CC(=O)NC(C(=O)O)C(O)C(=O)OC(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)CC(O)CC=C(C)C(O)C(C)C=C(C)C(O)C(C)C(O)CC2CC(C)CC1O2
InChI: InChI=1S/C77H127N3O20/c1-42(2)35-57(78-64(86)33-34-77(16,17)73(93)53(14)67(87)43(3)4)71(91)50(11)39-48(9)69(89)46(7)30-32-58(83)52(13)74(94)80-65(54(15)81)62-40-55(82)31-29-45(6)68(88)47(8)38-49(10)70(90)51(12)59(84)41-56-36-44(5)37-61(99-56)60(98-18)27-25-23-21-19-20-22-24-26-28-63(85)79-66(75(95)96)72(92)76(97)100-62/h21-29,33-34,38-39,42-44,46-47,50-62,65-72,81-84,87-92H,19-20,30-32,35-37,40-41H2,1-18H3,(H,78,86)(H,79,85)(H,80,94)(H,95,96)
InChIKey: BJNYNZCHFWHWCT-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Poecillastra | Vulcanellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1414.864
TPSA？: 388.7300000000001
MolLogP？: 6.743000000000017
Number of H-Donors: 14
Number of H-Acceptors: 19
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|