Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 5Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15867
- Core Entity Id
- 20805
- Source Entity Count
- 1
- Preferred Name
- Cyclolinopeptide f
- Name En
- Pubchem Id
- 6398538
- Smiles Canonical
- CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCS(=O)C)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C
- Molecular Formula
- C55H73N9O10S2
- Molecular Weight
- 1084.3760
- Inchikey
- OPPHXUQOVAMNAS-AEEQZTKLSA-N
- Inchi
- InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)23-26-75(5)73/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?,76?/m0/s1
- Isomeric Smiles
- CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCS(=O)C)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C
- Cas Id
- Ob Score
- 8.5380
- Mol Logp
- 1.8333
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclolinopeptide F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclolinopeptide f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclolinopeptide f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cyclolinopeptide F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cyclolinopeptide F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosane-2,5,8,11,14,17,20,23-octone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-DIBENZYL-9-(1H-INDOL-3-YLMETHYL)-12-ISOPROPYL-15,21-BIS(2-METHANESULFINYLETHYL)-18-(2-METHYLPROPYL)-OCTADECAHYDROPYRROLO[1,2-A]1,4,7,10,13,16,19,22-OCTAAZACYCLOTETRACOSAN-1,4,7,10,13,16,19,22-OCTONE
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-((1H-indol-3-yl)methyl)-15,21-bis(2-methanesulphinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo(1,2-a)1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-((1H-indol-3-yl)methyl)-15,21-bis(2-methanesulphinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo(1,2-a)1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O4QKI
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:157786
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:157786
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3787695
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3787695
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3787695
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclolinopeptide F
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclolinopeptides F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
亚麻子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA MA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common FIax Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
cyclolinopeptides f
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosane-2,5,8,11,14,17,20,23-octone(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone(3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-DIBENZYL-9-(1H-INDOL-3-YLMETHYL)-12-ISOPROPYL-15,21-BIS(2-METHANESULFINYLETHYL)-18-(2-METHYLPROPYL)-OCTADECAHYDROPYRROLO[1,2-A]1,4,7,10,13,16,19,22-OCTAAZACYCLOTETRACOSAN-1,4,7,10,13,16,19,22-OCTONE(3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-((1H-indol-3-yl)methyl)-15,21-bis(2-methanesulphinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo(1,2-a)1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octoneAC1O4QKICHEBI:157786CHEMBL3787695Cyclolinopeptides F亚麻子YA MA ZICommon FIax Seed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022297HBIN022301
Npass
NPC31385
Tcmid
260664510
Tcmsp
MOL005702
Sym Map
SMIT07426SMIT14859
Pub Chem
6398538
Tcmbank
TCMBANKIN047660TCMBANKIN032225TCMBANKIN059242
Etcm Ingredient
cyclolinopeptide FCyclolinopeptides F
Itcmdb Generated
ITX-INGREDIENT-DBB915187074ITX-INGREDIENT-3E745F5AF6F2ITX-INGREDIENT-A525C890355A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)23-26-75(5)73/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?,76?/m0/s1
Mol Wt
1084.375999999999
Smiles
CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCS(=O)C)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C
Mol Log P
1.8333
Version
v1,v2
In Ch Ikey
OPPHXUQOVAMNAS-AEEQZTKLSA-N
Ob Score
8.5388.538370588.538371
Suppress
1
Tcm Name
亚麻子
Tcm Name2
YA MA ZI
Mol2 Path
/TCM_database/2007_3d_all/04511.mol2
Reference
754
Num Hdonors
8
Tcm Name En
Common FIax Seed
Drug Likeness
0.086
Num Hacceptors
10
Isomeric Smiles
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCS(=O)C)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C
Molecule Weight
1084.51
Canonical Smiles
CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCS(=O)C)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C
Herb Alias Names
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulfinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo(22.3.0)heptacosane-2,5,8,11,14,17,20,23-octone(3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-((1H-indol-3-yl)methyl)-15,21-bis(2-methanesulphinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo(1,2-a)1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one(3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-15,21-bis(2-methanesulphinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-hexacosahydropyrrolo(1,2-a)1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octoneCHEMBL3787695CHEBI:157786(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3,9-bis(2-methylsulinylethyl)-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Molecular Weight
1083.490
Molecular Weight
1084.4 g/mol
Molecule Formula
C55H73N9O10S2
Molecular Formula
C55H73N9O10S2
Molecular Formula
C55H73N9O10S2
Molecular Formula
C55H73N9O10S2
Num Rotatable Bonds
15
Link Ingredient Id
7426.0
Fda Maximum Daily Dose (Fdamdd)
0.966
Quantitative Estimate Of Drug Likeness（Qed）
0.080