Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 17Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42578
- Core Entity Id
- 85589
- Source Entity Count
- 1
- Preferred Name
- dianthins E
- Name En
- Pubchem Id
- 163091981
- Smiles Canonical
- CC[C@@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C1=O
- Molecular Formula
- C30H44N6O7
- Molecular Weight
- 601.0000
- Inchikey
- NHNDCMROOPKDNF-FRKBTGCXSA-N
- Inchi
- InChI=1S/C30H44N6O7/c1-5-18(4)25-30(43)36-13-9-12-22(36)28(41)31-15-23(38)34-24(17(2)3)29(42)32-20(14-19-10-7-6-8-11-19)26(39)33-21(16-37)27(40)35-25/h6-8,10-11,17-18,20-22,24-25,37H,5,9,12-16H2,1-4H3,(H,31,41)(H,32,42)(H,33,39)(H,34,38)(H,35,40)/t18-,20+,21+,22+,24+,25+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.0000
- Num H Donors
- 6
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 186.0000
- Molecular Volume
- 413.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
dianthins E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dianthins E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN008446
Etcm Ingredient
dianthins E
Itcmdb Generated
ITX-INGREDIENT-92210E57A7BAITX-INGREDIENT-A2F69C547C5B
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
Smiles
N1([H])[C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])C(=O)N(C([H])([H])C([H])([H])C2([H])[H])[C@]2([H])C(=O)N([H])C([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])c3c([H])c([H])c([H])c([H])c3[H])C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C1=O
37 Flag
37
C Count
30
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 E.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
600.330
Molecular Volume
413
Molecular Weight
601
Molecular Formula
C30H44N6O7
Molecular Formula
C30H44N6O7
Num Rotatable Bonds
6
Molecular Polar Surface Area
186
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.241