Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 16Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16913
- Core Entity Id
- 21968
- Source Entity Count
- 1
- Preferred Name
- Dianthin f
- Name En
- Pubchem Id
- 101353107
- Smiles Canonical
- CC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4
- Molecular Formula
- C30H37N5O5
- Molecular Weight
- 547.6560
- Inchikey
- HAELIUOODAFSKB-IGRGDXOOSA-N
- Inchi
- InChI=1S/C30H37N5O5/c1-19(2)26-30(40)33-22(16-20-10-5-3-6-11-20)27(37)31-18-25(36)35-15-9-14-24(35)29(39)32-23(28(38)34-26)17-21-12-7-4-8-13-21/h3-8,10-13,19,22-24,26H,9,14-18H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/t22-,23-,24-,26-/m0/s1
- Isomeric Smiles
- CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4
- Cas Id
- Ob Score
- Mol Logp
- 0.7030
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dianthin F
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dianthin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dianthin F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dianthin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dianthin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dianthin f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL25937942
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25937942
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo(Gly(1)-Pro(2)-Phe(3)-Val(4)-Phe(5)-)
Role
alias
Source
HERB_v2
Preferred
No
Name
cyclo(Gly(1)-Pro(2)-Phe(3)-Val(4)-Phe(5)-)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL25937942cyclo(Gly(1)-Pro(2)-Phe(3)-Val(4)-Phe(5)-)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023585
Npass
NPC66763
Tcmid
5369
Sym Map
SMIT15021
Pub Chem
101353107
Tcmbank
TCMBANKIN041329
Etcm Ingredient
Dianthin F
Itcmdb Generated
ITX-INGREDIENT-B78996C58889
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H37N5O5/c1-19(2)26-30(40)33-22(16-20-10-5-3-6-11-20)27(37)31-18-25(36)35-15-9-14-24(35)29(39)32-23(28(38)34-26)17-21-12-7-4-8-13-21/h3-8,10-13,19,22-24,26H,9,14-18H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/t22-,23-,24-,26-/m0/s1
Mol Wt
547.6560000000002
Smiles
CC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4
Mol Log P
0.703000000000005
Version
v1,v2
In Ch Ikey
HAELIUOODAFSKB-IGRGDXOOSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/05370.mol2
Reference
4765
Num Hdonors
4
Drug Likeness
0.437
Num Hacceptors
5
Isomeric Smiles
CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4
Canonical Smiles
CC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4
Herb Alias Names
SCHEMBL25937942cyclo(Gly(1)-Pro(2)-Phe(3)-Val(4)-Phe(5)-)
Molecular Weight
547.280
Molecule Formula
C30H37N5O5
Molecular Formula
C30H37N5O5
Molecular Formula
C30H37N5O5
Molecular Formula
C30H37N5O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.710
Quantitative Estimate Of Drug Likeness（Qed）
0.437