Poecillastrin A
AlkaPlorer ID: AK310798
Synonym: NSC 726108
IUPAC Name: 2-[13-[3,5-dihydroxy-4-[[3,7,11-trihydroxy-12-[(7-hydroxy-4,4,6,8-tetramethyl-5-oxonon-2-enoyl)amino]-2,6,8,10,10,14-hexamethylpentadec-8-enoyl]amino]hexan-2-yl]-3,5,9-trihydroxy-29-methoxy-4,6,8,10,32-pentamethyl-15,18-dioxo-14,34-dioxa-17-azabicyclo[28.3.1]tetratriaconta-6,10,19,21,25,27-hexaen-16-yl]-2-hydroxyacetic acid
Structure
SMILES: COC1C=CC=CCCC=CC=CC(O)=NC(C(O)C(=O)O)C(=O)OC(C(C)C(O)C(N=C(O)C(C)C(O)CCC(C)C(O)C(C)=CC(C)(C)C(O)C(CC(C)C)N=C(O)C=CC(C)(C)C(=O)C(C)C(O)C(C)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/C79H131N3O20/c1-43(2)37-57(80-64(87)35-36-78(16,17)73(94)54(14)67(88)44(3)4)74(95)79(18,19)42-50(10)69(90)46(6)31-33-58(84)52(12)75(96)82-65(55(15)83)71(92)53(13)60-34-32-47(7)68(89)48(8)40-49(9)70(91)51(11)59(85)41-56-38-45(5)39-62(101-56)61(100-20)29-27-25-23-21-22-24-26-28-30-63(86)81-66(77(99)102-60)72(93)76(97)98/h23-30,32,35-36,40,42-46,48,51-62,65-72,74,83-85,88-93,95H,21-22,31,33-34,37-39,41H2,1-20H3,(H,80,87)(H,81,86)(H,82,96)(H,97,98)
InChIKey: JXHTVGJTICCGEO-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Poecillastra | Vulcanellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1442.9179999999992
TPSA？: 399.2000000000001
MolLogP？: 9.900000000000002
Number of H-Donors: 14
Number of H-Acceptors: 19
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|