Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 7Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30895
- Core Entity Id
- 37524
- Source Entity Count
- 1
- Preferred Name
- Pseudostellarin b
- Name En
- Pubchem Id
- 10078303
- Smiles Canonical
- N1([H])C([C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])c(c([H])c([H])c([H])c2[H])c2[H])N([H])C(=O)[C@]([H])(C([H])([H])C([H])([H]) C3([H])[H])N3C(=O)[C@@]([H])(C([H])([H])C([H])([H])C4([H])[H])N4C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C1([H])[H])=O
- Molecular Formula
- C33H46N8O8
- Molecular Weight
- 682.7790
- Inchikey
- QFUNIUYCQLWNMO-BHUZBVAGSA-N
- Inchi
- InChI=1S/C33H46N8O8/c1-3-20(2)29-32(48)37-17-26(43)34-16-25(42)35-19-28(45)40-13-8-12-24(40)33(49)41-14-7-11-23(41)31(47)38-22(15-21-9-5-4-6-10-21)30(46)36-18-27(44)39-29/h4-6,9-10,20,22-24,29H,3,7-8,11-19H2,1-2H3,(H,34,43)(H,35,42)(H,36,46)(H,37,48)(H,38,47)(H,39,44)/t20-,22-,23-,24-,29-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N1)CC4=CC=CC=C4
- Cas Id
- 156430-21-6
- Ob Score
- Mol Logp
- -2.2948
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2030
- Polar Surface Area
- 215.0000
- Molecular Volume
- 448.0000
- Alogp
- -2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudostellarin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudostellarin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pseudostellarin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pseudostellarin B
Role
preferred
Source
ETCM_v2
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
156430-21-6
Herb
HBIN041074
Npass
NPC89561
Tcmid
18051
Tcm Id
1496
Pub Chem
10078303
Tcmbank
TCMBANKIN038655
Etcm Ingredient
pseudostellarin B
Itcmdb Generated
ITX-INGREDIENT-53FBAFC599D6
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-2
In Ch I
InChI=1S/C33H46N8O8/c1-3-20(2)29-32(48)37-17-26(43)34-16-25(42)35-19-28(45)40-13-8-12-24(40)33(49)41-14-7-11-23(41)31(47)38-22(15-21-9-5-4-6-10-21)30(46)36-18-27(44)39-29/h4-6,9-10,20,22-24,29H,3,7-8,11-19H2,1-2H3,(H,34,43)(H,35,42)(H,36,46)(H,37,48)(H,38,47)(H,39,44)/t20-,22-,23-,24-,29-/m0/s1
Mol Wt
682.7790000000002
Cas Id
156430-21-6
Smiles
N1([H])C([C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])c(c([H])c([H])c([H])c2[H])c2[H])N([H])C(=O)[C@]([H])(C([H])([H])C([H])([H])
C3([H])[H])N3C(=O)[C@@]([H])(C([H])([H])C([H])([H])C4([H])[H])N4C(=O)C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)C1([H])[H])=O
37 Flag
37
C Count
33
Mol Log P
-2.294799999999997
N Count
8
O Count
8
P Count
0
S Count
0
In Ch Ikey
QFUNIUYCQLWNMO-BHUZBVAGSA-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 B.mol2
Reference
3652, 3653, 3654
Num Hdonors
6
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
0.203
Num Hacceptors
8
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N1)CC4=CC=CC=C4
Num H Acceptors
8
Canonical Smiles
CCC(C)C1C(=O)NCC(=O)NCC(=O)NCC(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NCC(=O)N1)CC4=CC=CC=C4
Molecular Weight
682.340
Molecular Volume
448
Molecular Weight
683
Molecular Formula
C33H46N8O8
Molecular Formula
C33H46N8O8
Molecular Formula
C33H46N8O8
Num Rotatable Bonds
4
Num Rotatable Bonds
4
Molecular Polar Surface Area
215
Fda Maximum Daily Dose (Fdamdd)
0.062
Quantitative Estimate Of Drug Likeness（Qed）
0.203