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: 11Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 50826
- Core Entity Id
- 93837
- Source Entity Count
- 1
- Preferred Name
- segetalins H
- Name En
- Pubchem Id
- 10054463
- Smiles Canonical
- N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC1=O
- Molecular Formula
- C29H38N8O7
- Molecular Weight
- 611.0000
- Inchikey
- MFTFAHIWRYRALU-MLCQCVOFSA-N
- Inchi
- InChI=1S/C29H38N8O7/c30-29(31)32-12-4-7-20-26(42)36-22(13-17-5-2-1-3-6-17)28(44)37-23(16-38)25(41)33-15-24(40)34-21(27(43)35-20)14-18-8-10-19(39)11-9-18/h1-3,5-6,8-11,20-23,38-39H,4,7,12-16H2,(H,33,41)(H,34,40)(H,35,43)(H,36,42)(H,37,44)(H4,30,31,32)/t20-,21-,22-,23-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.0000
- Num H Donors
- 10
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 10
- Drug Likeness
- Polar Surface Area
- 248.0000
- Molecular Volume
- 383.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
segetalins H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
segetalins H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
王不留行
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WANG BU LIU XING
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
王不留行WANG BU LIU XING8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN035973
Etcm Ingredient
segetalins H
Itcmdb Generated
ITX-INGREDIENT-48A0E5BB3885ITX-INGREDIENT-A74CAA4D2FF4
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
Smiles
c1([H])c([H])c([H])c([H])c(C([H])([H])[C@]2([H])N([H])C(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])([H])N([H])C(N([H])[H])=N[H])N([H])C(=O)[C@]([H])(C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])N([H])C(=
O)C([H])([H])N([H])C(=O)[C@]([H])(C([H])([H])O[H])N([H])C2=O)c1[H]
37 Flag
37
C Count
29
N Count
8
O Count
7
P Count
0
S Count
0
Tcm Name
王不留行
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/王不留行/3D/segetalins H.mol2
Tcm Name En
WANG BU LIU XING
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Num H Donors
10
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Num H Acceptors
8
Molecular Weight
610.290
Molecular Volume
383
Molecular Weight
611
Molecular Formula
C29H38N8O7
Molecular Formula
C29H38N8O7
Num Rotatable Bonds
10
Molecular Polar Surface Area
248
Fda Maximum Daily Dose (Fdamdd)
0.058
Quantitative Estimate Of Drug Likeness（Qed）
0.082