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
- 24735
- Core Entity Id
- 30687
- Source Entity Count
- 1
- Preferred Name
- Liquidamboside
- Name En
- Pubchem Id
- 90429796
- Smiles Canonical
- CCCCN1C2=CC=CC=C2C(C1=CC=CC=CC=CC3C(C4=CC=CC=C4N3CCCCCC(=O)NCCCNCCCCNCCCN)(C)C)(C)C
- Molecular Formula
- C47H72N6O
- Molecular Weight
- 737.1340
- Inchikey
- BPXBNWQUXQSPPF-DDGJPGQGSA-N
- Inchi
- InChI=1S/C47H72N6O/c1-6-7-37-52-41-26-17-15-24-39(41)46(2,3)43(52)28-12-9-8-10-13-29-44-47(4,5)40-25-16-18-27-42(40)53(44)38-21-11-14-30-45(54)51-36-23-35-50-33-20-19-32-49-34-22-31-48/h8-10,12-13,15-18,24-29,44,49-50H,6-7,11,14,19-23,30-38,48H2,1-5H3,(H,51,54)/b10-8+,12-9+,29-13+,43-28+
- Isomeric Smiles
- CCCCN\1C2=CC=CC=C2C(/C1=C\C=C\C=C\C=C\C3C(C4=CC=CC=C4N3CCCCCC(=O)NCCCNCCCCNCCCN)(C)C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.6781
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Liquidamboside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Liquidamboside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Liquidamboside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Liquidamboside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
枫香寄生
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FENG XIANG JI SHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flatshoot Mistletoe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL16063619
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16063619
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
枫香寄生FENG XIANG JI SHENGFlatshoot MistletoeSCHEMBL16063619
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033371
Tcmid
12899
Pub Chem
90429796
Tcmbank
TCMBANKIN049620
Etcm Ingredient
Liquidamboside
Itcmdb Generated
ITX-INGREDIENT-4B06E0198DF6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H72N6O/c1-6-7-37-52-41-26-17-15-24-39(41)46(2,3)43(52)28-12-9-8-10-13-29-44-47(4,5)40-25-16-18-27-42(40)53(44)38-21-11-14-30-45(54)51-36-23-35-50-33-20-19-32-49-34-22-31-48/h8-10,12-13,15-18,24-29,44,49-50H,6-7,11,14,19-23,30-38,48H2,1-5H3,(H,51,54)/b10-8+,12-9+,29-13+,43-28+
Mol Wt
737.1339999999996
Mol Log P
8.678100000000004
In Ch Ikey
BPXBNWQUXQSPPF-DDGJPGQGSA-N
Tcm Name
枫香寄生
Tcm Name2
FENG XIANG JI SHENG
Mol2 Path
/TCM_database/2007_3d_all/12905.mol2
Reference
4864
Num Hdonors
4
Tcm Name En
Flatshoot Mistletoe
Drug Likeness
0.06
Num Hacceptors
6
Isomeric Smiles
CCCCN\1C2=CC=CC=C2C(/C1=C\C=C\C=C\C=C\C3C(C4=CC=CC=C4N3CCCCCC(=O)NCCCNCCCCNCCCN)(C)C)(C)C
Canonical Smiles
CCCCN1C2=CC=CC=C2C(C1=CC=CC=CC=CC3C(C4=CC=CC=C4N3CCCCCC(=O)NCCCNCCCCNCCCN)(C)C)(C)C
Herb Alias Names
SCHEMBL16063619
Molecular Weight
470.120
Molecular Formula
C24H22O10
Molecular Formula
C47H72N6O
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.010
Quantitative Estimate Of Drug Likeness（Qed）
0.302