Poecillastrin B; 48-Demethyl, 10,11-didehydro
AlkaPlorer ID: AK310803
Synonym: Poecillastrin E
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-20,24,26,28,30,35-hexamethyl-13,17-dioxo-18,37-dioxa-14-azabicyclo[31.3.1]heptatriaconta-3,5,7,9,11,23,27-heptaene-15-carboxylic acid
Structure
SMILES: COC1C=CC=CC=CC=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)C(C)C(O)CC=C(C)C(O)C(C)C=C(C)C(O)C(C)C(O)CC2CC(C)CC1O2
InChI: InChI=1S/C78H127N3O20/c1-42(2)36-57(79-64(87)34-35-78(17,18)74(94)54(15)67(88)43(3)4)71(92)50(11)40-48(9)69(90)46(7)31-33-59(84)53(14)75(95)81-65(55(16)82)73-52(13)58(83)32-30-45(6)68(89)47(8)39-49(10)70(91)51(12)60(85)41-56-37-44(5)38-62(100-56)61(99-19)28-26-24-22-20-21-23-25-27-29-63(86)80-66(76(96)97)72(93)77(98)101-73/h20-30,34-35,39-40,42-44,46-47,50-62,65-73,82-85,88-93H,31-33,36-38,41H2,1-19H3,(H,79,87)(H,80,86)(H,81,95)(H,96,97)
InChIKey: PLFQXKXOWJWOGL-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Poecillastra | Vulcanellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1426.8749999999998
TPSA？: 388.7300000000001
MolLogP？: 6.7650000000000166
Number of H-Donors: 14
Number of H-Acceptors: 19
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|