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: 13Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44763
- Core Entity Id
- 87774
- Source Entity Count
- 1
- Preferred Name
- segetalins E
- Name En
- Pubchem Id
- 162864557
- Smiles Canonical
- CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
- Molecular Formula
- C43H56N8O8
- Molecular Weight
- 813.0000
- Inchikey
- PFLNHBDSHKCNNW-RYCDKEGDSA-N
- Inchi
- InChI=1S/C43H56N8O8/c1-24(2)19-31-38(54)48-33(21-27-22-44-30-10-6-5-9-29(27)30)42(58)50-17-7-11-34(50)40(56)45-23-36(53)46-32(20-26-13-15-28(52)16-14-26)39(55)49-37(25(3)4)43(59)51-18-8-12-35(51)41(57)47-31/h5-6,9-10,13-16,22,24-25,31-35,37,44,52H,7-8,11-12,17-21,23H2,1-4H3,(H,45,56)(H,46,53)(H,47,57)(H,48,54)(H,49,55)/t31-,32-,33-,34-,35-,37+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0000
- Num H Donors
- 7
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 222.0000
- Molecular Volume
- 519.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
segetalins E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
segetalins E
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
TCMBANKIN016164
Etcm Ingredient
segetalins E
Itcmdb Generated
ITX-INGREDIENT-3A87D63C1608ITX-INGREDIENT-8401847B78EF
Attributes
Merged source attributes and domain-specific metadata.
Alog P
2
Smiles
c1(C([H])([H])[C@@]2([H])C(=O)N([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N3[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H])([
H])c4c([H])n([H])c(c([H])c([H])c([H])c5[H])c45)C(=O)N(C([H])([H])C([H])([H])C6([H])[H])[C@]6([H])C(=O)N([H])C([H])([H])C(=O)N2[H])C([H])([H])C([H])([H])C3([H])[H])c([H])c([H])c(O[H])c([H])c1[H]
37 Flag
37
C Count
43
N Count
8
O Count
8
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 E.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
7
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Num H Acceptors
8
Molecular Weight
812.420
Molecular Volume
519
Molecular Weight
813
Molecular Formula
C43H56N8O8
Molecular Formula
C43H56N8O8
Num Rotatable Bonds
7
Molecular Polar Surface Area
222
Fda Maximum Daily Dose (Fdamdd)
0.938
Quantitative Estimate Of Drug Likeness（Qed）
0.185