Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23059
- Core Entity Id
- 28819
- Source Entity Count
- 1
- Preferred Name
- Isotrberostemonine
- Name En
- Pubchem Id
- 162997687
- Smiles Canonical
- CC[C@@H]1[C@@H]2CCCCN3[C@H]2[C@H](C[C@@H]3[C@H]2C[C@@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C
- Molecular Formula
- C22H33NO4
- Molecular Weight
- 375.2400
- Inchikey
- GYOGHROCTSEKDY-UHQCMWMJSA-N
- Inchi
- InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12+,13-,14+,15-,16-,17-,18-,19-,20+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.9000
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 55.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isotrberostemonine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isotrberostemonine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isotrberostemonine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isotrberostemonine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
百部
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuber Stemona
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
百部BAI BUTuber Stemona
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031315
Tcmid
31391
Tcmbank
TCMBANKIN043370
Etcm Ingredient
Isotrberostemonine
Itcmdb Generated
ITX-INGREDIENT-636EAA39B4C2
Attributes
Merged source attributes and domain-specific metadata.
Smiles
C1(=O)[C@@]([H])(C([H])([H])[H])[C@]([H])([C@]2([H])[C@]([H])(N(C([H])([H])C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])([C@]4([H])OC(=O)[C@]([H])(C([H])([H])[H])C4([H])[H])C2([H])[H])[C@]3([H])[C@@]5([
H])C([H])([H])C([H])([H])[H])[C@@]5([H])O1
Tcm Name
百部
Tcm Name2
BAI BU
Mol2 Path
/TCM_database/2003_3d_all/4557.mol2
Reference
6
Tcm Name En
Tuber Stemona
Molecular Weight
375.240
Molecular Formula
C22H33NO4
Molecular Formula
C22H33NO4
Molecular Formula
C22H33NO4
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.695