Relationship Network
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Herb: 1Ingredient: 1Target: 19Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15821
- Core Entity Id
- 20754
- Source Entity Count
- 1
- Preferred Name
- Cyclo-(gly-leu-pro-trp-leu-ile-ala-ala)
- Name En
- Pubchem Id
- 11136586
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC3=CNC4=CC=CC=C43)CC(C)C)C)C
- Molecular Formula
- C42H63N9O8
- Molecular Weight
- 822.0210
- Inchikey
- KXHNUNAXSHSVTI-KHOHLVCHSA-N
- Inchi
- InChI=1S/C42H63N9O8/c1-9-24(6)35-41(58)46-26(8)37(54)45-25(7)36(53)44-21-34(52)47-32(18-23(4)5)42(59)51-16-12-15-33(51)40(57)49-31(19-27-20-43-29-14-11-10-13-28(27)29)38(55)48-30(17-22(2)3)39(56)50-35/h10-11,13-14,20,22-26,30-33,35,43H,9,12,15-19,21H2,1-8H3,(H,44,53)(H,45,54)(H,46,58)(H,47,52)(H,48,55)(H,49,57)(H,50,56)/t24-,25-,26-,30-,31-,32-,33-,35-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CNC4=CC=CC=C43)CC(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 0.9181
- Num H Donors
- 8
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cyclo-(Gly-Leu-Pro-Trp-Leu-Ile-Ala-Ala)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(Gly-Leu-Pro-Trp-Leu-Ile-Ala-Ala)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclo-(Gly-Leu-Pro-Trp-Leu-Ile-Ala-Ala)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(gly-leu-pro-trp-leu-ile-ala-ala)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyclo-(gly-leu-pro-trp-leu-ile-ala-ala)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cyclo-(gly-leu-pro-trp-leu-ile-ala-ala)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cyclo(-Gly-Leu-Pro-Trp-Leu-Ile-Ala-Ala-)
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo(-Gly-Leu-Pro-Trp-Leu-Ile-Ala-Ala-)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
cyclo(-Gly-Leu-Pro-Trp-Leu-Ile-Ala-Ala-)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022221
Npass
NPC139420
Tcmid
4493
Sym Map
SMIT14851
Pub Chem
11136586
Tcmbank
TCMBANKIN038940
Etcm Ingredient
Cyclo-(Gly-Leu-Pro-Trp-Leu-Ile-Ala-Ala)
Itcmdb Generated
ITX-INGREDIENT-B0507AA46A86
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C42H63N9O8/c1-9-24(6)35-41(58)46-26(8)37(54)45-25(7)36(53)44-21-34(52)47-32(18-23(4)5)42(59)51-16-12-15-33(51)40(57)49-31(19-27-20-43-29-14-11-10-13-28(27)29)38(55)48-30(17-22(2)3)39(56)50-35/h10-11,13-14,20,22-26,30-33,35,43H,9,12,15-19,21H2,1-8H3,(H,44,53)(H,45,54)(H,46,58)(H,47,52)(H,48,55)(H,49,57)(H,50,56)/t24-,25-,26-,30-,31-,32-,33-,35-/m0/s1
Mol Wt
822.0209999999997
Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC3=CNC4=CC=CC=C43)CC(C)C)C)C
Mol Log P
0.9181000000000039
Version
v1,v2
In Ch Ikey
KXHNUNAXSHSVTI-KHOHLVCHSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/04494.mol2
Reference
4208
Num Hdonors
8
Drug Likeness
0.19
Num Hacceptors
8
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CNC4=CC=CC=C43)CC(C)C)C)C
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC3=CNC4=CC=CC=C43)CC(C)C)C)C
Herb Alias Names
cyclo(-Gly-Leu-Pro-Trp-Leu-Ile-Ala-Ala-)
Molecular Weight
821.480
Molecular Weight
822 g/mol
Molecule Formula
C42H63N9O8
Molecular Formula
C42H63N9O8
Molecular Formula
C42H63N9O8
Molecular Formula
C42H63N9O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.874
Quantitative Estimate Of Drug Likeness（Qed）
0.190