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
- 49745
- Core Entity Id
- 92756
- Source Entity Count
- 1
- Preferred Name
- dianthins C
- Name En
- Pubchem Id
- 163093228
- Smiles Canonical
- CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
- Molecular Formula
- C36H48N6O7
- Molecular Weight
- 677.0000
- Inchikey
- HYJVANPNJUWJBY-XFUYECNWSA-N
- Inchi
- InChI=1S/C36H48N6O7/c1-5-22(4)31-35(48)41-30(21(2)3)34(47)38-26(18-24-13-15-25(43)16-14-24)32(45)39-27(19-23-10-7-6-8-11-23)36(49)42-17-9-12-28(42)33(46)37-20-29(44)40-31/h6-8,10-11,13-16,21-22,26-28,30-31,43H,5,9,12,17-20H2,1-4H3,(H,37,46)(H,38,47)(H,39,45)(H,40,44)(H,41,48)/t22-,26-,27+,28-,30-,31-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0000
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 186.0000
- Molecular Volume
- 455.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
dianthins C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dianthins C
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN032559
Etcm Ingredient
dianthins C
Itcmdb Generated
ITX-INGREDIENT-5C9D8684EC53ITX-INGREDIENT-65269E431777
Attributes
Merged source attributes and domain-specific metadata.
Alog P
2
Smiles
N1([H])[C@@]([H])([C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])C(=O)N
([H])[C@]([H])(C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])C(=O)N(C([H])([H])C([H])([H])C4([H])[H])[C@]4([H])C(=O)N([H])C([H])([H])C1=O
37 Flag
37
C Count
36
N Count
6
O Count
7
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 C.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
7
Molecular Weight
676.360
Molecular Volume
455
Molecular Weight
677
Molecular Formula
C36H48N6O7
Molecular Formula
C36H48N6O7
Num Rotatable Bonds
7
Molecular Polar Surface Area
186
Fda Maximum Daily Dose (Fdamdd)
0.470
Quantitative Estimate Of Drug Likeness（Qed）
0.252