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COCONUT Compound
CNP0609725.0
CNP0609725.0 · C133H207N37O39S6 · View on COCONUT ↗
2D Structure
Identifiers
| COCONUT ID | CNP0609725.0 |
|---|---|
| InChIKey | LNKLNUAMTRHBLB-UHFFFAOYSA-N |
| InChI | InChI=1S/C133H207N37O39S6/c1-14-65(9)102-127(204)143-50-97(179)146-88-58-211-210-57-87-108(185)142-49-96(178)145-78(38-39-99(181)182)111(188)154-84(54-173)118(195)159-91-61-214-212-59-89(158-119(196)85(55-174)156-120(88)197)121(198)149-75(29-20-22-40-134)110(187)153-83(53-172)116(193)148-76(30-21-23-41-135)112(189)164-101(64(7)8)129(206)162-90(122(199)150-79(45-70-34-36-72(176)37-35-70)113(190)147-77(31-24-42-139-133(137)138)109(186)151-81(47-95(136)177)107(184)141-51-98(180)163-104(67(11)16-3)131(208)169-43-25-32-93(169)125(202)160-87)60-213-215-62-92(124(201)167-103(66(10)15-2)130(207)157-86(56-175)117(194)155-82(52-171)115(192)144-69(13)106(183)166-102)161-126(203)94-33-26-44-170(94)132(209)105(68(12)17-4)168-114(191)80(152-128(205)100(63(5)6)165-123(91)200)46-71-48-140-74-28-19-18-27-73(71)74/h18-19,27-28,34-37,48,63-69,75-94,100-105,140,171-176H,14-17,20-26,29-33,38-47,49-62,134-135H2,1-13H3,(H2,136,177)(H,141,184)(H,142,185)(H,143,204)(H,144,192)(H,145,178)(H,146,179)(H,147,190)(H,148,193)(H,149,198)(H,150,199)(H,151,186)(H,152,205)(H,153,187)(H,154,188)(H,155,194)(H,156,197)(H,157,207)(H,158,196)(H,159,195)(H,160,202)(H,161,203)(H,162,206)(H,163,180)(H,164,189)(H,165,200)(H,166,183)(H,167,201)(H,168,191)(H,181,182)(H4,137,138,139) |
| SMILES | CCC(C)C1NC(=O)C(C)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(C(C)CC)NC(=O)C2CSSCC3NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C4CSSCC(NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CSSCC(NC(=O)CNC1=O)C(=O)NC(CO)C(=O)N4)NC(=O)C1CCCN1C(=O)C(C(C)CC)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC1=CC=C(O)C=C1)NC3=O)C(=O)NC(C(C)C)C(=O)NC(CC1=CNC3=CC=CC=C13)C(=O)NC(C(C)CC)C(=O)N1CCCC1C(=O)N2 |
Properties
| Molecular Formula | C133H207N37O39S6 |
|---|---|
| Molecular Weight | 3140.74 |
| Exact Mass | 3138.36762 |
| Log P (ALogP) | -12.95 |
| TPSA | 1186.92 |
| H-Bond Donors / Acceptors | 42 / 47 |
| Rotatable Bonds | 36 |
| Lipinski's Rule of 5 Violations | 3 |
| QED Drug-likeness | 0.01 |
| NP-likeness | 0.56 |
Classification
| NP Pathway | Amino acids and Peptides |
|---|---|
| NP Superclass | Oligopeptides |
| NP Class | RiPPs-Lanthipeptides |
| Chemical Superclass | |
| Chemical Class | |
| Chemical Subclass |
Reported in GR-MAPs Plants
| Viola odorata | as “Viola odorata” in COCONUT |
|---|
References (1)
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.