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
- 26142
- Core Entity Id
- 32246
- Source Entity Count
- 1
- Preferred Name
- Methyl abrusgenate
- Name En
- Pubchem Id
- 162990802
- Smiles Canonical
- COC(=O)[C@]1(C)C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
- Molecular Formula
- C31H50O4
- Molecular Weight
- 486.3700
- Inchikey
- DNAMZLPKKDEZFD-GSZPZAQHSA-N
- Inchi
- InChI=1S/C31H50O4/c1-26(2)21-11-14-31(7)22(29(21,5)13-12-23(26)32)10-9-19-20-17-27(3,25(34)35-8)18-24(33)28(20,4)15-16-30(19,31)6/h9,20-24,32-33H,10-18H2,1-8H3/t20-,21-,22-,23-,24-,27-,28+,29-,30+,31+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.5000
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 66.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl abrusgenate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl abrusgenate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl abrusgenate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl abrusgenate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
相思藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG SI TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CoraIhead PIant Vine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
相思藤XIANG SI TENGCoraIhead PIant Vine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035074
Tcmid
25531
Tcmbank
TCMBANKIN045366
Etcm Ingredient
Methyl abrusgenate
Itcmdb Generated
ITX-INGREDIENT-28D3ACBFEC31
Attributes
Merged source attributes and domain-specific metadata.
Smiles
O=C([C@@]1(C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C3=C([H])C([H])([H])[C@]4([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])
[H])[C@@]([H])(O[H])C([H])([H])C5([H])[H])[C@@]45C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])C1([H])[H])C([H])([H])[H])OC([H])([H])[H]
Tcm Name
相思藤
Tcm Name2
XIANG SI TENG
Mol2 Path
/TCM_database/2003_3d_all/5471.mol2
Reference
1300
Tcm Name En
CoraIhead PIant Vine
Molecular Weight
486.370
Molecular Formula
C31H50O4
Molecular Formula
C31H50O4
Molecular Formula
C31H50O4
Fda Maximum Daily Dose (Fdamdd)
0.997
Quantitative Estimate Of Drug Likeness（Qed）
0.337