Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15870
- Core Entity Id
- 20808
- Source Entity Count
- 1
- Preferred Name
- Cyclolinopeptide i
- Name En
- Pubchem Id
- 636981
- 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)CCSC)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C
- Molecular Formula
- C55H73N9O9S2
- Molecular Weight
- 1068.3770
- Inchikey
- GJIDPIIOUZERFG-ONEWMBNISA-N
- Inchi
- InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)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(23-26-74-5)48(65)59-42/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?/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)CCSC)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C
- Cas Id
- Ob Score
- 7.5030
- Mol Logp
- 2.8178
- 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 I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclolinopeptide I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclolinopeptide I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclolinopeptide i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclolinopeptide i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-9-(2-methylsulanylethyl)-3-(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)-9-(2-methylsulanylethyl)-3-(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,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-9-(2-methylsulfanylethyl)-3-(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)-9-(2-methylsulfanylethyl)-3-(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,26AS)-3,6-dibenzyl-1,4,7,10,13,16,19-heptahydroxy-9-((1H-indol-3-yl)methyl)-21-(2-methanesulphinylethyl)-18-(2-methylpropyl)-15-(2-(methylsulphanyl)ethyl)-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-1,4,7,10,13,16,19-heptahydroxy-9-((1H-indol-3-yl)methyl)-21-(2-methanesulphinylethyl)-18-(2-methylpropyl)-15-(2-(methylsulphanyl)ethyl)-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-9-(1H-indol-3-ylmethyl)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-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)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-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
CHEBI:189962
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:189962
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3785429
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3785429
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclolinopeptide i
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)-9-(2-methylsulanylethyl)-3-(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,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-9-(2-methylsulfanylethyl)-3-(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)-21-(2-methanesulphinylethyl)-18-(2-methylpropyl)-15-(2-(methylsulphanyl)ethyl)-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)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-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-octoneCHEBI:189962CHEMBL3785429
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022300
Npass
NPC479073
Tcmid
4513
Tcmsp
MOL005699
Sym Map
SMIT07423SMIT14862
Pub Chem
636981
Tcmbank
TCMBANKIN042175
Etcm Ingredient
Cyclolinopeptide I
Itcmdb Generated
ITX-INGREDIENT-6E8CB76863FC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C55H73N9O9S2/c1-33(2)28-42-49(66)58-41(24-27-75(6)73)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(23-26-74-5)48(65)59-42/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?/m0/s1
Mol Wt
1068.376999999999
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)CCSC)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C
Mol Log P
2.817800000000005
Version
v1,v2
In Ch Ikey
GJIDPIIOUZERFG-ONEWMBNISA-N
Ob Score
7.5037.5034677.5034674
Suppress
1
Mol2 Path
/TCM_database/2007_3d_all/04514.mol2
Reference
754
Num Hdonors
8
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)CCSC)C(C)C)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCS(=O)C
Molecule Weight
1068.51
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)CCSC)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)-9-(2-methylsulfanylethyl)-3-(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)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulfanyl)ethyl]-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)-9-(2-methylsulfanylethyl)-3-(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)-21-(2-methanesulphinylethyl)-18-(2-methylpropyl)-15-(2-(methylsulphanyl)ethyl)-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]-21-(2-methanesulphinylethyl)-18-(2-methylpropyl)-15-[2-(methylsulphanyl)ethyl]-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)-21-(2-methanesulfinylethyl)-18-(2-methylpropyl)-15-(2-(methylsulfanyl)ethyl)-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-octoneCHEMBL3785429CHEBI:189962(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-9-(2-methylsulanylethyl)-3-(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
1067.500
Molecular Weight
1068.4 g/mol
Molecule Formula
C55H73N9O9S2
Molecular Formula
C55H73N9O9S2
Molecular Formula
C55H73N9O9S2
Molecular Formula
C55H73N9O9S2
Num Rotatable Bonds
15
Link Ingredient Id
7423.0
Fda Maximum Daily Dose (Fdamdd)
0.973
Quantitative Estimate Of Drug Likeness（Qed）
0.081