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
Ingredient: 1Target: 15Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42285
- Core Entity Id
- 85296
- Source Entity Count
- 1
- Preferred Name
- dianthins F
- Name En
- Pubchem Id
- 11249796
- Smiles Canonical
- CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
- Molecular Formula
- C30H37N5O5
- Molecular Weight
- 548.0000
- Inchikey
- PDNKJYMGQZYDRS-IGRGDXOOSA-N
- Inchi
- InChI=1S/C30H37N5O5/c1-19(2)26-29(39)33-23(17-21-12-7-4-8-13-21)30(40)35-15-9-14-24(35)28(38)31-18-25(36)32-22(27(37)34-26)16-20-10-5-3-6-11-20/h3-8,10-13,19,22-24,26H,9,14-18H2,1-2H3,(H,31,38)(H,32,36)(H,33,39)(H,34,37)/t22-,23-,24-,26-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0000
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 137.0000
- Molecular Volume
- 364.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
dianthins F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dianthins F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
瞿麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Dianthus superbus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lilac pink herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
瞿麦Dianthus superbusLilac pink herb4.利水渗湿药(27-27)dampness-resolving medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN007445
Etcm Ingredient
dianthins F
Itcmdb Generated
ITX-INGREDIENT-3ECD8489DE98ITX-INGREDIENT-C692C69138BE
Attributes
Merged source attributes and domain-specific metadata.
Alog P
2
Smiles
N12[C@@]([H])(C([H])([H])C([H])([H])C1([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C(=O)N([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N(
[H])[C@]([H])(C2=O)C([H])([H])c4c([H])c([H])c([H])c([H])c4[H]
37 Flag
37
C Count
30
N Count
5
O Count
5
P Count
0
S Count
0
Tcm Name
瞿麦
Tcm Name2
Dianthus superbus
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/瞿麦/Dianthus superbus/structure/dianthins F.mol2
Tcm Name En
Lilac pink herb
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Num H Donors
4
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Num H Acceptors
5
Molecular Weight
547.280
Molecular Volume
364
Molecular Weight
548
Molecular Formula
C30H37N5O5
Molecular Formula
C30H37N5O5
Num Rotatable Bonds
5
Molecular Polar Surface Area
137
Fda Maximum Daily Dose (Fdamdd)
0.710
Quantitative Estimate Of Drug Likeness（Qed）
0.437