ITCMDBv1
IngredientID 30900

Pseudostellarin g

C42H56N8O9

Back to Browse

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
Herb: 1Ingredient: 1Target: 6Links: 13
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30900
Core Entity Id
37529
Source Entity Count
1
Preferred Name
Pseudostellarin g
Name En
Pubchem Id
10259834
Smiles Canonical
c1(c([H])c([H])c([H])c([H])c1[H])C([H])([H])[C@]2([H])N([H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])C3([H])[H])N3C(=O)[C@@]([H])(C([H])([H])[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])(C([H])([H])C([H])([H])C4([H])[H])N4C(=O)C([H])([H])N([H])C(=O)[C@]([H])(C([H])([H])c5c([H])c([H])c([H])c([H])c5[H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])O[H])N([H])C2=O
Molecular Formula
C42H56N8O9
Molecular Weight
816.9570
Inchikey
SIPLGRFBAGTKMU-JVETWDNUSA-N
Inchi
InChI=1S/C42H56N8O9/c1-25(2)20-29-37(54)44-26(3)42(59)50-19-11-17-34(50)41(58)47-31(22-28-14-8-5-9-15-28)38(55)48-32(24-51)39(56)45-30(21-27-12-6-4-7-13-27)36(53)43-23-35(52)49-18-10-16-33(49)40(57)46-29/h4-9,12-15,25-26,29-34,51H,10-11,16-24H2,1-3H3,(H,43,53)(H,44,54)(H,45,56)(H,46,57)(H,47,58)(H,48,55)/t26-,29-,30-,31-,32+,33-,34-/m0/s1
Isomeric Smiles
C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC(C)C)CC4=CC=CC=C4)CO)CC5=CC=CC=C5
Cas Id
Ob Score
Mol Logp
-0.9341
Num H Donors
7
Num H Acceptors
9
Num Rotatable Bonds
7
Drug Likeness
0.1830
Polar Surface Area
223.0000
Molecular Volume
541.0000
Alogp
1.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Pseudostellarin G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pseudostellarin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudostellarin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pseudostellarin G
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.

Herb
HBIN041079
Tcmid
18055
Pub Chem
10259834
Tcmbank
TCMBANKIN037992
Etcm Ingredient
Pseudostellarin G
Itcmdb Generated
ITX-INGREDIENT-16223D63CB2D

Attributes

Merged source attributes and domain-specific metadata.

Alog P
1
In Ch I
InChI=1S/C42H56N8O9/c1-25(2)20-29-37(54)44-26(3)42(59)50-19-11-17-34(50)41(58)47-31(22-28-14-8-5-9-15-28)38(55)48-32(24-51)39(56)45-30(21-27-12-6-4-7-13-27)36(53)43-23-35(52)49-18-10-16-33(49)40(57)46-29/h4-9,12-15,25-26,29-34,51H,10-11,16-24H2,1-3H3,(H,43,53)(H,44,54)(H,45,56)(H,46,57)(H,47,58)(H,48,55)/t26-,29-,30-,31-,32+,33-,34-/m0/s1
Mol Wt
816.957
Smiles
c1(c([H])c([H])c([H])c([H])c1[H])C([H])([H])[C@]2([H])N([H])C(=O)[C@@]([H])(C([H])([H])C([H])([H])C3([H])[H])N3C(=O)[C@@]([H])(C([H])([H])[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])(C([H])([H])C([H])([H])C4([H])[H])N4C(=O)C([H])([H])N([H])C(=O)[C@]([H])(C([H])([H])c5c([H])c([H])c([H])c([H])c5[H])C([H])([H])C(=O)[C@@]([H])(C([H])([H])O[H])N([H])C2=O
37 Flag
37
C Count
43
Mol Log P
-0.9341000000000002
N Count
7
O Count
9
P Count
0
S Count
0
In Ch Ikey
SIPLGRFBAGTKMU-JVETWDNUSA-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 G.mol2
Reference
3655, 3654
Num Hdonors
7
Tcm Name En
Pseudostellaria heterophylla
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Num H Donors
6
Drug Likeness
0.183
Num Hacceptors
9
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
C[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC(C)C)CC4=CC=CC=C4)CO)CC5=CC=CC=C5
Num H Acceptors
9
Canonical Smiles
CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)NC(C(=O)N1)CC(C)C)CC4=CC=CC=C4)CO)CC5=CC=CC=C5
Molecular Weight
815.420
Molecular Volume
541
Molecular Weight
816
Molecular Formula
C43H57N7O9
Molecular Formula
C43H57N7O9
Molecular Formula
C42H56N8O9
Num Rotatable Bonds
7
Num Rotatable Bonds
7
Molecular Polar Surface Area
223
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.224