Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 16Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50816
- Core Entity Id
- 93827
- Source Entity Count
- 1
- Preferred Name
- dianthins D
- Name En
- Pubchem Id
- 163056417
- Smiles Canonical
- CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O
- Molecular Formula
- C36H53N7O8
- Molecular Weight
- 712.0000
- Inchikey
- WDMPLDBBPHPZPY-GEKPCSKESA-N
- Inchi
- InChI=1S/C36H53N7O8/c1-5-22(4)30-34(49)39-24(18-23-11-7-6-8-12-23)31(46)37-19-29(45)38-26(20-44)32(47)40-25(17-21(2)3)35(50)43-16-10-14-28(43)36(51)42-15-9-13-27(42)33(48)41-30/h6-8,11-12,21-22,24-28,30,44H,5,9-10,13-20H2,1-4H3,(H,37,46)(H,38,45)(H,39,49)(H,40,47)(H,41,48)/t22-,24+,25+,26+,27+,28+,30+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.0000
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 206.0000
- Molecular Volume
- 480.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
dianthins D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dianthins D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN035937
Etcm Ingredient
dianthins D
Itcmdb Generated
ITX-INGREDIENT-5484CE911460ITX-INGREDIENT-FCF1FA04AC52
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
Smiles
C1(=O)[C@]([H])(C([H])([H])C([H])([H])C2([H])[H])N2C(=O)[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@]([H])(C([H])([H])O[H])N([H])C(=O)C([H])([H])N([H])C([C@]([H])(C([H])([H
])c3c([H])c([H])c([H])c([H])c3[H])N([H])C(=O)[C@]([H])([C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@]([H])(C([H])([H])C([H])([H])C4([H])[H])N14)=O
37 Flag
37
C Count
36
N Count
7
O Count
8
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 D.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
6
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Num H Acceptors
8
Molecular Weight
711.400
Molecular Volume
480
Molecular Weight
712
Molecular Formula
C36H53N7O8
Molecular Formula
C36H53N7O8
Num Rotatable Bonds
7
Molecular Polar Surface Area
206
Fda Maximum Daily Dose (Fdamdd)
0.585
Quantitative Estimate Of Drug Likeness（Qed）
0.214