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: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 55383
- Core Entity Id
- 98394
- Source Entity Count
- 1
- Preferred Name
- Thalrugosine
- Name En
- Pubchem Id
- 5458555
- Smiles Canonical
- COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
- Molecular Formula
- C37H40N2O6
- Molecular Weight
- 608.2900
- Inchikey
- IIQSJHUEZBTSAT-WDYNHAJCSA-N
- Inchi
- InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.1000
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 72.9000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thalrugosine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thalrugosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thalrugosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
匍匐十大功劳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PU FU SHI DA GONG LAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Creeping Mahonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
匍匐十大功劳PU FU SHI DA GONG LAOCreeping Mahonia
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN053508
Etcm Ingredient
Thalrugosine
Itcmdb Generated
ITX-INGREDIENT-0F58B57F4A84ITX-INGREDIENT-B7DD005A0E8D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
C1([H])([H])C([H])([H])c2c(c(Oc3c([H])c([C@@]([H])(C([H])([H])c4c([H])c([H])c(Oc(c(OC([H])([H])[H])c([H])c5[H])c([H])c5C6([H])[H])c([H])c4[H])N(C([H])([H])[H])C([H])([H])C7([H])[H])c7c([H])c3OC([H])([
H])[H])c(O[H])c(OC([H])([H])[H])c2[H])[C@@]6([H])N1C([H])([H])[H]
Version
v1,v2
Suppress
0
Tcm Name
匍匐十大功劳
Tcm Name2
PU FU SHI DA GONG LAO
Mol2 Path
/TCM_database/2003_3d_all/8379.mol2
Reference
661
Tcm Name En
Creeping Mahonia
Molecular Weight
608.290
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Fda Maximum Daily Dose (Fdamdd)
0.992
Quantitative Estimate Of Drug Likeness（Qed）
0.271