ITCMDBv1
IngredientID 15820

Cyclo-(gly-asp-leu-thr-val-tyr-phe)

C39H53N7O11

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 22Links: 25
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15820
Core Entity Id
20753
Source Entity Count
1
Preferred Name
Cyclo-(gly-asp-leu-thr-val-tyr-phe)
Name En
Pubchem Id
12042133
Smiles Canonical
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC(=O)O)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(C)C)C(C)O
Molecular Formula
C39H53N7O11
Molecular Weight
795.8910
Inchikey
MWNOTYPKDQELBA-DHQSPRHPSA-N
Inchi
InChI=1S/C39H53N7O11/c1-20(2)15-26-37(55)46-33(22(5)47)39(57)45-32(21(3)4)38(56)44-28(17-24-11-13-25(48)14-12-24)35(53)43-27(16-23-9-7-6-8-10-23)34(52)40-19-30(49)41-29(18-31(50)51)36(54)42-26/h6-14,20-22,26-29,32-33,47-48H,15-19H2,1-5H3,(H,40,52)(H,41,49)(H,42,54)(H,43,53)(H,44,56)(H,45,57)(H,46,55)(H,50,51)/t22-,26+,27+,28+,29+,32+,33+/m1/s1
Isomeric Smiles
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(=O)O)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(C)C)O
Cas Id
Ob Score
Mol Logp
-1.2264
Num H Donors
10
Num H Acceptors
10
Num Rotatable Bonds
10
Drug Likeness
0.1360
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Cyclo-(Gly-Asp-Leu-Thr-Val-Tyr-Phe)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(Gly-Asp-Leu-Thr-Val-Tyr-Phe)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cyclo-(Gly-Asp-Leu-Thr-Val-Tyr-Phe)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cyclo-(Gly-Asp-Leu-Thr-Val-Tyr-Phe)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyclo-(gly-asp-leu-thr-val-tyr-phe)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cyclo-(gly-asp-leu-thr-val-tyr-phe)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
佛手
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FO SHOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fleshfingered Citron
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
cyclo(-Gly-Asp-Leu-Thr-Val-Tyr-Phe-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(-Gly-Asp-Leu-Thr-Val-Tyr-Phe-)
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

佛手FO SHOUFleshfingered Citroncyclo(-Gly-Asp-Leu-Thr-Val-Tyr-Phe-)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN022220
Tcmid
4492
Sym Map
SMIT14850
Pub Chem
12042133
Tcmbank
TCMBANKIN039643
Etcm Ingredient
Cyclo-(Gly-Asp-Leu-Thr-Val-Tyr-Phe)
Itcmdb Generated
ITX-INGREDIENT-66F4B9E6F5DF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C39H53N7O11/c1-20(2)15-26-37(55)46-33(22(5)47)39(57)45-32(21(3)4)38(56)44-28(17-24-11-13-25(48)14-12-24)35(53)43-27(16-23-9-7-6-8-10-23)34(52)40-19-30(49)41-29(18-31(50)51)36(54)42-26/h6-14,20-22,26-29,32-33,47-48H,15-19H2,1-5H3,(H,40,52)(H,41,49)(H,42,54)(H,43,53)(H,44,56)(H,45,57)(H,46,55)(H,50,51)/t22-,26+,27+,28+,29+,32+,33+/m1/s1
Mol Wt
795.8910000000003
Mol Log P
-1.226399999999998
Version
v1,v2
In Ch Ikey
MWNOTYPKDQELBA-DHQSPRHPSA-N
Suppress
0
Tcm Name
佛手
Tcm Name2
FO SHOU
Mol2 Path
/TCM_database/2007_3d_all/04493.mol2
Reference
4208
Num Hdonors
10
Tcm Name En
Fleshfingered Citron
Drug Likeness
0.136
Num Hacceptors
10
Isomeric Smiles
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(=O)O)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(C)C)O
Canonical Smiles
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N1)CC(=O)O)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(C)C)C(C)O
Herb Alias Names
cyclo(-Gly-Asp-Leu-Thr-Val-Tyr-Phe-)
Molecular Weight
795.380
Molecular Weight
795.9 g/mol
Molecule Formula
C39H53N7O11
Molecular Formula
C39H53N7O11
Molecular Formula
C39H53N7O11
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.930
Quantitative Estimate Of Drug Likeness（Qed）
0.135