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
- 43764
- Core Entity Id
- 86775
- Source Entity Count
- 1
- Preferred Name
- segetalins F
- Name En
- Pubchem Id
- 44415652
- Smiles Canonical
- C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
- Molecular Formula
- C44H62N10O14
- Molecular Weight
- 955.0000
- Inchikey
- QYSGNPGQHBJPMD-FDOKFPFMSA-N
- Inchi
- InChI=1S/C44H62N10O14/c1-24-36(60)50-32(21-56)41(65)48-29(19-26-12-14-27(59)15-13-26)37(61)52-34(23-58)42(66)53-33(22-57)40(64)47-28(10-5-6-16-45)44(68)54-17-7-11-35(54)43(67)49-30(18-25-8-3-2-4-9-25)38(62)51-31(20-55)39(63)46-24/h2-4,8-9,12-15,24,28-35,55-59H,5-7,10-11,16-23,45H2,1H3,(H,46,63)(H,47,64)(H,48,65)(H,49,67)(H,50,60)(H,51,62)(H,52,61)(H,53,66)/t24-,28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -5.0000
- Num H Donors
- 14
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 12
- Drug Likeness
- Polar Surface Area
- 380.0000
- Molecular Volume
- 605.0000
- Alogp
- -5.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
segetalins F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
segetalins F
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
TCMBANKIN012710
Etcm Ingredient
segetalins F
Itcmdb Generated
ITX-INGREDIENT-3D1753C0A720ITX-INGREDIENT-55697C284C25
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-5
Smiles
C1([H])([H])C([H])([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])C(=O)N([H])[C@@]([H])(C([H
])([H])O[H])C(=O)N([H])[C@@]([H])(C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C(=O)N([H])[C@@]([H])(C([H])([H])O[H])C(=O)N([H])[C@@]([H])(C([H])([H])C([H])([H])C(
[H])([H])C([H])([H])N([H])[H])C4=O)N4C1([H])[H]
37 Flag
37
C Count
44
N Count
10
O Count
14
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 F.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
14
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Num H Acceptors
15
Molecular Weight
954.440
Molecular Volume
605
Molecular Weight
955
Molecular Formula
C44H62N10O14
Molecular Formula
C44H62N10O14
Num Rotatable Bonds
12
Molecular Polar Surface Area
380
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.088