Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12883
- Core Entity Id
- 17490
- Source Entity Count
- 1
- Preferred Name
- Boehmeriasin a
- Name En
- Pubchem Id
- 52939850
- Smiles Canonical
- COC1=CC2=C(C=C1)C3=C(CN4CCCCC4C3)C5=CC(=C(C=C52)OC)OC
- Molecular Formula
- C24H27NO3
- Molecular Weight
- 377.4840
- Inchikey
- ANTGAFQZQJMDNP-HNNXBMFYSA-N
- Inchi
- InChI=1S/C24H27NO3/c1-26-16-7-8-17-18-10-15-6-4-5-9-25(15)14-22(18)21-13-24(28-3)23(27-2)12-20(21)19(17)11-16/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)C3=C(CN4CCCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.9294
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Boehmeriasin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Boehmeriasin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Boehmeriasin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
束序苎麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHU XU ZHU MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Siam Falsenettle
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL1958070
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1958070
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
束序苎麻SHU XU ZHU MASiam FalsenettleCHEMBL1958070
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN018700
Npass
NPC92541
Tcmid
2528
Pub Chem
52939850
Tcmbank
TCMBANKIN047130
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H27NO3/c1-26-16-7-8-17-18-10-15-6-4-5-9-25(15)14-22(18)21-13-24(28-3)23(27-2)12-20(21)19(17)11-16/h7-8,11-13,15H,4-6,9-10,14H2,1-3H3/t15-/m0/s1
Mol Wt
377.4840000000001
Mol Log P
4.929400000000005
In Ch Ikey
ANTGAFQZQJMDNP-HNNXBMFYSA-N
Tcm Name
束序苎麻
Tcm Name2
SHU XU ZHU MA
Mol2 Path
/TCM_database/2007_3d_all/02528.mol2
Reference
5450
Num Hdonors
0
Tcm Name En
Siam Falsenettle
Drug Likeness
0.606
Num Hacceptors
4
Isomeric Smiles
COC1=CC2=C(C=C1)C3=C(CN4CCCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC
Canonical Smiles
COC1=CC2=C(C=C1)C3=C(CN4CCCCC4C3)C5=CC(=C(C=C52)OC)OC
Herb Alias Names
CHEMBL1958070
Molecular Weight
377.5 g/mol
Molecular Formula
C24H27NO3
Num Rotatable Bonds
3