Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30893
- Core Entity Id
- 37522
- Source Entity Count
- 1
- Preferred Name
- Pseudostellarin a
- Name En
- Pubchem Id
- 10391309
- Smiles Canonical
- C([H])(C([H])([H])[C@@]1([H])C(N([H])[C@@]([H])(C([H])([H])[H])C(N([H])C(C(N2[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])C(=O)N1[H])C([H])([H])C([H])([H])C2([H])[H])=O) ([H])[H])=O)=O)(C([H])([H])[H])C([H])([H])[H]
- Molecular Formula
- C25H35N5O6
- Molecular Weight
- 501.5840
- Inchikey
- DBUMGRDLKHIWEI-KNTRFNDTSA-N
- Inchi
- InChI=1S/C25H35N5O6/c1-14(2)11-18-23(34)27-15(3)22(33)26-13-21(32)30-10-4-5-20(30)25(36)29-19(24(35)28-18)12-16-6-8-17(31)9-7-16/h6-9,14-15,18-20,31H,4-5,10-13H2,1-3H3,(H,26,33)(H,27,34)(H,28,35)(H,29,36)/t15-,18-,19-,20-/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O
- Cas Id
- 156430-20-5
- Ob Score
- Mol Logp
- -0.4241
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3770
- Polar Surface Area
- 157.0000
- Molecular Volume
- 333.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudostellarin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudostellarin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pseudostellarin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pseudostellarin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
太子蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pseudostellaria heterophylla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
太子蔘Pseudostellaria heterophylla13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
156430-20-5
Herb
HBIN041072
Npass
NPC83602
Tcmid
18050
Tcm Id
1497
Pub Chem
10391309
Tcmbank
TCMBANKIN046087
Etcm Ingredient
pseudostellarin A
Itcmdb Generated
ITX-INGREDIENT-0E460CDE27D4
Attributes
Merged source attributes and domain-specific metadata.
Alog P
0
In Ch I
InChI=1S/C25H35N5O6/c1-14(2)11-18-23(34)27-15(3)22(33)26-13-21(32)30-10-4-5-20(30)25(36)29-19(24(35)28-18)12-16-6-8-17(31)9-7-16/h6-9,14-15,18-20,31H,4-5,10-13H2,1-3H3,(H,26,33)(H,27,34)(H,28,35)(H,29,36)/t15-,18-,19-,20-/m0/s1
Mol Wt
501.5840000000002
Cas Id
156430-20-5
Smiles
C([H])(C([H])([H])[C@@]1([H])C(N([H])[C@@]([H])(C([H])([H])[H])C(N([H])C(C(N2[C@]([H])(C(=O)N([H])[C@@]([H])(C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])C(=O)N1[H])C([H])([H])C([H])([H])C2([H])[H])=O)
([H])[H])=O)=O)(C([H])([H])[H])C([H])([H])[H]
37 Flag
37
C Count
25
Mol Log P
-0.424099999999995
N Count
5
O Count
6
P Count
0
S Count
0
In Ch Ikey
DBUMGRDLKHIWEI-KNTRFNDTSA-N
Tcm Name
太子蔘
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/太子蔘/Structure/pseudostellarin A.mol2
Reference
3652, 3653, 3654
Num Hdonors
5
Tcm Name En
Pseudostellaria heterophylla
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
5
Drug Likeness
0.377
Num Hacceptors
6
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
C[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O
Num H Acceptors
6
Canonical Smiles
CC1C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)CC3=CC=C(C=C3)O
Molecular Weight
501.260
Molecular Volume
333
Molecular Weight
502
Molecular Formula
C25H35N5O6
Molecular Formula
C25H35N5O6
Molecular Formula
C25H35N5O6
Num Rotatable Bonds
4
Num Rotatable Bonds
4
Molecular Polar Surface Area
157
Fda Maximum Daily Dose (Fdamdd)
0.072
Quantitative Estimate Of Drug Likeness（Qed）
0.377