Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 8Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24767
- Core Entity Id
- 30723
- Source Entity Count
- 1
- Preferred Name
- Litorin
- Name En
- Pubchem Id
- 5486808
- Smiles Canonical
- CC(C)C(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCSC)C(=O)N)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5
- Molecular Formula
- C51H68N14O11S
- Molecular Weight
- 1085.2590
- Inchikey
- OHCNRADJYUSTIV-FPNHNIPFSA-N
- Inchi
- InChI=1S/C51H68N14O11S/c1-27(2)43(51(76)56-25-42(68)60-39(22-31-24-54-26-57-31)50(75)63-37(20-29-10-6-5-7-11-29)49(74)61-34(44(53)69)18-19-77-4)65-45(70)28(3)58-48(73)38(21-30-23-55-33-13-9-8-12-32(30)33)64-47(72)36(14-16-40(52)66)62-46(71)35-15-17-41(67)59-35/h5-13,23-24,26-28,34-39,43,55H,14-22,25H2,1-4H3,(H2,52,66)(H2,53,69)(H,54,57)(H,56,76)(H,58,73)(H,59,67)(H,60,68)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,70)/t28-,34-,35-,36-,37-,38-,39-,43-/m0/s1
- Isomeric Smiles
- C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5
- Cas Id
- 55749-97-8
- Ob Score
- 8.8776
- Mol Logp
- -2.1129
- Num H Donors
- 13
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 30
- Drug Likeness
- 0.0270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Litorin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Litorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Litorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Litorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
litorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
litorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-(benzyl)-2-[[(1S)-1-carbamoyl-3-(methylthio)propyl]amino]-2-keto-ethyl]amino]-1-(3H-imidazol-4-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]amino]
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-1-(3H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]am
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[[2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carbamoyl-3-(methylthio)propyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-1-(3H-imidazol-4-ylmethyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-oxomethyl]-2-methylpropyl]amino]-1-methyl-2-oxoethyl]a
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxo-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-3-(3H-imidazol-4-yl)-1-oxo-propan-2-yl]amino]-2-oxo-ethyl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-propan
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-N1-((5S,8S,11S,17S,20S,23S)-11-((1H-imidazol-5-yl)methyl)-8-benzyl-5-carbamoyl-24-(1H-indol-3-yl)-17-isopropyl-20-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazatetracosan-23-yl)-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanediamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-N1-((5S,8S,11S,17S,20S,23S)-11-((1H-imidazol-5-yl)methyl)-8-benzyl-5-carbamoyl-24-(1H-indol-3-yl)-17-isopropyl-20-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazatetracosan-23-yl)-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanediamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
55749-97-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
55749-97-8
Role
alias
Source
HERB_v2
Preferred
No
Name
55749-97-8
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024456853
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS024456853
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID00126799
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00126799
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40204308
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40204308
Role
alias
Source
HERB_v2
Preferred
No
Name
Litorin (peptide)
Role
alias
Source
HERB_v2
Preferred
No
Name
Litorin (peptide)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Litorin (trifluoroacetate salt)
Role
alias
Source
HERB_v2
Preferred
No
Name
Litorin (trifluoroacetate salt)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Litorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Litorine
Role
alias
Source
HERB_v2
Preferred
No
Name
Litorine
Role
alias
Source
TCMBank
Preferred
No
Name
Ranatesin, 2-de-L-valine-3-de-L-proline-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ranatesin, 2-de-L-valine-3-de-L-proline-
Role
alias
Source
TCMBank
Preferred
No
Name
Ranatesin, 2-de-L-valine-3-de-L-proline-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-1-(benzyl)-2-[[(1S)-1-carbamoyl-3-(methylthio)propyl]amino]-2-keto-ethyl]amino]-1-(3H-imidazol-4-ylmethyl)-2-keto-ethyl]amino]-2-keto-ethyl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methyl-ethyl]amino](2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carbamoyl-3-methylsulfanyl-propyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-1-(3H-imidazol-4-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]amino]-1-methyl-2-oxo-ethyl]am(2S)-N-[(1S)-2-[[(1S)-2-[[(1S)-1-[[[2-[[(1S)-2-[[(1S)-2-[[(1S)-1-carbamoyl-3-(methylthio)propyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-1-(3H-imidazol-4-ylmethyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-oxomethyl]-2-methylpropyl]amino]-1-methyl-2-oxoethyl]a(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxo-butan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-3-(3H-imidazol-4-yl)-1-oxo-propan-2-yl]amino]-2-oxo-ethyl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-propan(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl](S)-N1-((5S,8S,11S,17S,20S,23S)-11-((1H-imidazol-5-yl)methyl)-8-benzyl-5-carbamoyl-24-(1H-indol-3-yl)-17-isopropyl-20-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazatetracosan-23-yl)-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanediamide55749-97-8AKOS024456853DTXCID00126799DTXSID40204308Litorin (peptide)Litorin (trifluoroacetate salt)LitorineRanatesin, 2-de-L-valine-3-de-L-proline-
Cross References
Trusted external identifiers retained for this final record.
Cas
55749-97-8
Herb
HBIN033414
Tcmsp
MOL011522
Sym Map
SMIT12405
Pub Chem
5486808
Tcmbank
TCMBANKIN029760
Etcm Ingredient
litorin
Itcmdb Generated
ITX-INGREDIENT-8DD38FC48C63
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C51H68N14O11S/c1-27(2)43(51(76)56-25-42(68)60-39(22-31-24-54-26-57-31)50(75)63-37(20-29-10-6-5-7-11-29)49(74)61-34(44(53)69)18-19-77-4)65-45(70)28(3)58-48(73)38(21-30-23-55-33-13-9-8-12-32(30)33)64-47(72)36(14-16-40(52)66)62-46(71)35-15-17-41(67)59-35/h5-13,23-24,26-28,34-39,43,55H,14-22,25H2,1-4H3,(H2,52,66)(H2,53,69)(H,54,57)(H,56,76)(H,58,73)(H,59,67)(H,60,68)(H,61,74)(H,62,71)(H,63,75)(H,64,72)(H,65,70)/t28-,34-,35-,36-,37-,38-,39-,43-/m0/s1
Mol Wt
1085.259
Cas Id
55749-97-8
Smiles
CC(C)C(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCSC)C(=O)N)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5
Mol Log P
-2.112900000000006
Version
v1,v2
In Ch Ikey
OHCNRADJYUSTIV-FPNHNIPFSA-N
Ob Score
8.8775678458.8775688.878
Suppress
0
Num Hdonors
13
Drug Likeness
0.027
Num Hacceptors
13
Isomeric Smiles
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5
Molecule Weight
1085.4
Canonical Smiles
CC(C)C(C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CCSC)C(=O)N)NC(=O)C(C)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CCC(=O)N)NC(=O)C5CCC(=O)N5
Herb Alias Names
55749-97-8LitorineLitorin (peptide)DTXSID40204308Ranatesin, 2-de-L-valine-3-de-L-proline-Litorin (trifluoroacetate salt)(S)-N1-((5S,8S,11S,17S,20S,23S)-11-((1H-imidazol-5-yl)methyl)-8-benzyl-5-carbamoyl-24-(1H-indol-3-yl)-17-isopropyl-20-methyl-7,10,13,16,19,22-hexaoxo-2-thia-6,9,12,15,18,21-hexaazatetracosan-23-yl)-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanediamideDTXCID00126799AKOS024456853
Molecular Weight
1084.490
Molecular Weight
1085.24
Molecular Formula
C51H68N14O11S
Molecular Formula
C51H68N14O11S
Molecular Formula
C51H68N14O11S
Num Rotatable Bonds
30
Fda Maximum Daily Dose (Fdamdd)
0.196
Quantitative Estimate Of Drug Likeness（Qed）
0.027