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
- 15869
- Core Entity Id
- 20807
- Source Entity Count
- 1
- Preferred Name
- Cyclolinopeptide h
- Name En
- Pubchem Id
- 6398540
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC)CC(C)C)CCS(=O)C
- Molecular Formula
- C56H75N9O9S2
- Molecular Weight
- 1082.4040
- Inchikey
- RGLVOQUKDGQVGR-OHQPZZPYSA-N
- Inchi
- InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,76?/m0/s1
- Isomeric Smiles
- CCC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=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)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC)CC(C)C)CCS(=O)C
- Cas Id
- Ob Score
- 8.6450
- Mol Logp
- 3.2079
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclolinopeptide H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclolinopeptide H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclolinopeptide H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclolinopeptide h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclolinopeptide h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-((2S)-butan-2-yl)-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-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-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-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-12-butan-2-yl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-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-12-butan-2-yl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-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,26AS)-3,6-dibenzyl-12-(butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-9-((1H-indol-3-yl)methyl)-15-(2-methanesulphinylethyl)-18-(2-methylpropyl)-21-(2-(methylsulphanyl)ethyl)-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-12-(butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-15-(2-methanesulphinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulphanyl)ethyl]-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-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-(2-(methylsulfanyl)ethyl)-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-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-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
351417-17-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
351417-17-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3785507
Role
alias
Source
TCMBank
Preferred
No
Name
cyclolinopeptide h
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-12-((2S)-butan-2-yl)-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-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-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-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-12-butan-2-yl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-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-12-butan-2-yl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-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-12-(butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-9-((1H-indol-3-yl)methyl)-15-(2-methanesulphinylethyl)-18-(2-methylpropyl)-21-(2-(methylsulphanyl)ethyl)-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-12-(butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-15-(2-methanesulphinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulphanyl)ethyl]-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-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-(2-(methylsulfanyl)ethyl)-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,26aS)-3,6-dibenzyl-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone351417-17-9CHEMBL3785507
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022299
Tcmid
4512
Tcmsp
MOL005698
Sym Map
SMIT07422SMIT14861
Pub Chem
6398540
Tcmbank
TCMBANKIN046450
Etcm Ingredient
Cyclolinopeptide H
Itcmdb Generated
ITX-INGREDIENT-A5F4318CB71D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,76?/m0/s1
Mol Wt
1082.403999999999
Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC)CC(C)C)CCS(=O)C
Mol Log P
3.207900000000003
Version
v1,v2
In Ch Ikey
RGLVOQUKDGQVGR-OHQPZZPYSA-N
Ob Score
8.6458.6450199538.64502
Suppress
1
Mol2 Path
/TCM_database/2007_3d_all/04513.mol2
Reference
754
Num Hdonors
8
Drug Likeness
0.081
Num Hacceptors
10
Isomeric Smiles
CCC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=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)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC)CC(C)C)CCS(=O)C
Molecule Weight
1082.54
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC)CC(C)C)CCS(=O)C
Herb Alias Names
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-butan-2-yl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-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-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-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-12-((2S)-butan-2-yl)-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-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-12-[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-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-12-butan-2-yl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-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-12-(butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-9-((1H-indol-3-yl)methyl)-15-(2-methanesulphinylethyl)-18-(2-methylpropyl)-21-(2-(methylsulphanyl)ethyl)-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-12-(butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-15-(2-methanesulphinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulphanyl)ethyl]-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-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-(2-(methylsulfanyl)ethyl)-hexacosahydropyrrolo(1,2-a)1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone351417-17-9
Molecular Weight
1081.510
Molecular Weight
1082.4 g/mol
Molecule Formula
C56H75N9O9S2
Molecular Formula
C56H75N9O9S2
Molecular Formula
C56H75N9O9S2
Molecular Formula
C56H75N9O9S2
Num Rotatable Bonds
16
Link Ingredient Id
7422.0
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.076