Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46703
- Core Entity Id
- 89714
- Source Entity Count
- 1
- Preferred Name
- segetalins D
- Name En
- Pubchem Id
- 11765428
- Smiles Canonical
- CC(C)C[C@@H]1NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O
- Molecular Formula
- C37H49N7O8
- Molecular Weight
- 720.0000
- Inchikey
- VYIVDIARTLHCNH-OBXVVNIGSA-N
- Inchi
- InChI=1S/C37H49N7O8/c1-22(2)17-26-34(49)43-29(21-45)35(50)41-27(18-24-11-6-4-7-12-24)33(48)39-23(3)32(47)42-28(19-25-13-8-5-9-14-25)37(52)44-16-10-15-30(44)36(51)38-20-31(46)40-26/h4-9,11-14,22-23,26-30,45H,10,15-21H2,1-3H3,(H,38,51)(H,39,48)(H,40,46)(H,41,50)(H,42,47)(H,43,49)/t23-,26-,27-,28-,29-,30-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.0000
- Num H Donors
- 7
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 215.0000
- Molecular Volume
- 480.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
segetalins D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
segetalins D
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
TCMBANKIN022680
Etcm Ingredient
segetalins D
Itcmdb Generated
ITX-INGREDIENT-6C9AB1EBAF49ITX-INGREDIENT-B7716D6FB7BA
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
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])O[H])N([H])C(=O)[C@]([H])(C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(C([
H])([H])C([H])([H])C3([H])[H])N3C(=O)[C@]([H])(C([H])([H])c4c([H])c([H])c([H])c([H])c4[H])N([H])C(=O)[C@]([H])(C([H])([H])[H])N([H])C2=O)c1[H]
37 Flag
37
C Count
37
N Count
7
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 D.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
719.360
Molecular Volume
480
Molecular Weight
720
Molecular Formula
C37H49N7O8
Molecular Formula
C37H49N7O8
Num Rotatable Bonds
7
Molecular Polar Surface Area
215
Fda Maximum Daily Dose (Fdamdd)
0.204
Quantitative Estimate Of Drug Likeness（Qed）
0.190