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
- 9759
- Core Entity Id
- 14015
- Source Entity Count
- 1
- Preferred Name
- Agallochin b
- Name En
- Pubchem Id
- 15543014
- Smiles Canonical
- CC1=C(C2(CCC(=O)C(C2CC1)(C)C)C)CCC(C)(C(CCl)O)O
- Molecular Formula
- C20H33ClO3
- Molecular Weight
- 356.9340
- Inchikey
- LAYMOUPGGHBQQW-WJABJETASA-N
- Inchi
- InChI=1S/C20H33ClO3/c1-13-6-7-15-18(2,3)16(22)9-10-19(15,4)14(13)8-11-20(5,24)17(23)12-21/h15,17,23-24H,6-12H2,1-5H3/t15-,17?,19+,20+/m1/s1
- Isomeric Smiles
- CC1=C([C@@]2(CCC(=O)C([C@H]2CC1)(C)C)C)CC[C@@](C)(C(CCl)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.2392
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Agallochin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Agallochin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Agallochin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Agallochin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
海漆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bling-your-eye-tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
海漆HAI QIBling-your-eye-tree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014803
Tcmid
685
Pub Chem
15543014
Tcmbank
TCMBANKIN044952
Etcm Ingredient
Agallochin B
Itcmdb Generated
ITX-INGREDIENT-46F1E1A2077F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H33ClO3/c1-13-6-7-15-18(2,3)16(22)9-10-19(15,4)14(13)8-11-20(5,24)17(23)12-21/h15,17,23-24H,6-12H2,1-5H3/t15-,17?,19+,20+/m1/s1
Mol Wt
356.934
Mol Log P
4.239200000000006
In Ch Ikey
LAYMOUPGGHBQQW-WJABJETASA-N
Tcm Name
海漆
Tcm Name2
HAI QI
Mol2 Path
/TCM_database/2007_3d_all/00685.mol2
Reference
5114
Num Hdonors
2
Tcm Name En
Bling-your-eye-tree
Drug Likeness
0.572
Num Hacceptors
3
Isomeric Smiles
CC1=C([C@@]2(CCC(=O)C([C@H]2CC1)(C)C)C)CC[C@@](C)(C(CCl)O)O
Canonical Smiles
CC1=C(C2(CCC(=O)C(C2CC1)(C)C)C)CCC(C)(C(CCl)O)O
Molecular Weight
354.230
Molecular Weight
356.9 g/mol
Molecular Formula
C21H35ClO2
Molecular Formula
C20H33ClO3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.828
Quantitative Estimate Of Drug Likeness（Qed）
0.524