Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 9Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46008
- Core Entity Id
- 89019
- Source Entity Count
- 1
- Preferred Name
- segetalins C
- Name En
- Pubchem Id
- 10327838
- 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](Cc2c[nH]cn2)NC1=O
- Molecular Formula
- C40H51N9O7
- Molecular Weight
- 770.0000
- Inchikey
- XROZPEWVOVZNTE-YXKTVTGNSA-N
- Inchi
- InChI=1S/C40H51N9O7/c1-24(2)17-29-37(53)47-31(20-28-21-41-23-43-28)38(54)46-30(18-26-11-6-4-7-12-26)36(52)44-25(3)35(51)48-32(19-27-13-8-5-9-14-27)40(56)49-16-10-15-33(49)39(55)42-22-34(50)45-29/h4-9,11-14,21,23-25,29-33H,10,15-20,22H2,1-3H3,(H,41,43)(H,42,55)(H,44,52)(H,45,50)(H,46,54)(H,47,53)(H,48,51)/t25-,29-,30-,31-,32-,33-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.0000
- Num H Donors
- 7
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 224.0000
- Molecular Volume
- 505.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
segetalins C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
segetalins C
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
TCMBANKIN020265
Etcm Ingredient
segetalins C
Itcmdb Generated
ITX-INGREDIENT-3239516633CCITX-INGREDIENT-E909E90CABF7
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])c3nc([H])n([H])c3[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])C4([H])[H])N4C(=O)[C@]([H])(C([H])([H])c5c([H])c([H])c([H])c([H])c5[H])N([H])C(=O)[C@]([H])(C([H])([H])[H])N([H])C2=O)c1[H]
37 Flag
37
C Count
40
N Count
9
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 C.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
769.390
Molecular Volume
505
Molecular Weight
770
Molecular Formula
C40H51N9O7
Molecular Formula
C40H51N9O7
Num Rotatable Bonds
8
Molecular Polar Surface Area
224
Fda Maximum Daily Dose (Fdamdd)
0.923
Quantitative Estimate Of Drug Likeness（Qed）
0.165