374564-50-8
AlkaPlorer ID: AK041164
Synonym: '', 'Chondropsin D'
IUPAC Name: (2R)-4-[[(1S,3E,5E,9E,11E,15R,18R,19R,20S,21S,22R,24E,26R,27S,28E,30S,31S,32S,34S,36R)-15-[(S)-carboxy(hydroxy)methyl]-20,26,30,32-tetrahydroxy-18,21,25,27,29,31,36-heptamethyl-13,16-dioxo-19-[[(E,2S,3S,6S,7S,10S,11R,12S,13S)-3,7,11,13-tetrahydroxy-12-[[(E,6R,7R)-7-hydroxy-9-methoxy-4,4,6,8,8-pentamethyl-5,9-dioxonon-2-enoyl]amino]-2,6,8,10,14-pentamethylpentadec-8-enoyl]amino]-17,38-dioxa-14-azabicyclo[32.3.1]octatriaconta-3,5,9,11,24,28-hexaen-22-yl]oxy]-2-hydroxy-4-oxobutanoic acid
Structure
SMILES: COC(=O)C(C)(C)[C@H](O)[C@@H](C)C(=O)C(C)(C)/C=C/C(O)=N[C@H]([C@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)CC[C@H](O)[C@H](C)C(O)=N[C@@H]1[C@@H](O)[C@H](C)[C@H](OC(=O)C[C@@H](O)C(=O)O)C/C=C(\C)[C@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]2C[C@H](C)C[C@@H](C/C=C/C=C/CC/C=C/C=C/C(O)=N[C@H]([C@H](O)C(=O)O)C(=O)O[C@@H]1C)O2)[C@@H](O)C(C)C
InChI: InChI=1S/C83H133N3O26/c1-43(2)68(93)66(84-63(91)35-36-82(15,16)75(100)54(13)76(101)83(17,18)81(108)109-19)72(97)50(9)40-48(7)69(94)45(4)31-33-58(87)52(11)77(102)86-65-55(14)110-80(107)67(74(99)79(105)106)85-62(90)30-28-26-24-22-20-21-23-25-27-29-56-37-44(3)38-57(111-56)41-59(88)51(10)71(96)49(8)39-47(6)70(95)46(5)32-34-61(53(12)73(65)98)112-64(92)42-60(89)78(103)104/h21,23-28,30,32,35-36,39-40,43-45,47,50-61,65-74,76,87-89,93-99,101H,20,22,29,31,33-34,37-38,41-42H2,1-19H3,(H,84,91)(H,85,90)(H,86,102)(H,103,104)(H,105,106)/b23-21+,26-24+,27-25+,30-28+,36-35+,46-32+,48-40+,49-39+/t44-,45+,47+,50+,51+,52+,53-,54+,55-,56-,57+,58+,59+,60-,61-,65+,66+,67-,68+,69+,70+,71-,72-,73+,74+,76-/m1/s1
InChIKey: WBOYXNHINMBQNA-KXAOFQDJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Chondropsidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1588.9720000000004
TPSA？: 500.10000000000014
MolLogP？: 7.785500000000018
Number of H-Donors: 16
Number of H-Acceptors: 24
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|