UNPD188286
AlkaPlorer ID: AK320311
Synonym: None
IUPAC Name: 4-[[3-amino-2-[[2-[[2-[(2,3-dihydroxy-2,6,8-trimethyldeca-4,6-dienoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-N'-[6-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)-methoxymethyl]-15-(methoxymethyl)-9-methyl-2,5,8,11,14,17,21-heptaoxo-19-propan-2-yl-20-oxa-1,4,7,10,13,16-hexazabicyclo[20.4.0]hexacosan-18-yl]-2,3-dimethylpentanediamide
Structure
SMILES: CCC(C)C=C(C)C=CC(O)C(C)(O)C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1C(=O)NC(COC)C(=O)NCC(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(C(OC)C2=CC=C(O)C=C2)C(=O)N2CCCCC2C(=O)OC1C(C)C)C(C)C(C)C(N)=O)C(C)N)C(C)O
InChI: InChI=1S/C65H103N13O21/c1-15-31(4)26-32(5)19-24-43(82)65(12,96)64(95)69-28-45(84)72-48(37(10)79)59(90)74-47(35(8)66)58(89)73-46(33(6)34(7)54(67)85)57(88)76-50-52(30(2)3)99-63(94)42-18-16-17-25-78(42)62(93)51(53(98-14)39-20-22-40(81)23-21-39)77-60(91)49(38(11)80)75-55(86)36(9)70-44(83)27-68-56(87)41(29-97-13)71-61(50)92/h19-24,26,30-31,33-38,41-43,46-53,79-82,96H,15-18,25,27-29,66H2,1-14H3,(H2,67,85)(H,68,87)(H,69,95)(H,70,83)(H,71,92)(H,72,84)(H,73,89)(H,74,90)(H,75,86)(H,76,88)(H,77,91)
InChIKey: HQVFHDUBRNXXHV-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Theonella swinhoei | Theonella | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
| Theonella mirabilis | Theonella | Theonellidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 1402.6089999999997
TPSA？: 526.3299999999999
MolLogP？: -4.653900000000026
Number of H-Donors: 17
Number of H-Acceptors: 22
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|