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
- 10591
- Core Entity Id
- 14934
- Source Entity Count
- 1
- Preferred Name
- Amethystonal
- Name En
- Pubchem Id
- 14563770
- Smiles Canonical
- CC1(CCCC2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)C)C=O
- Molecular Formula
- C20H28O5
- Molecular Weight
- 348.4390
- Inchikey
- STHPHTFJMBGODJ-CQUQCLBPSA-N
- Inchi
- InChI=1S/C20H28O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3/t11-,12+,13-,14+,15+,17+,18+,19+,20-/m0/s1
- Isomeric Smiles
- C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 1.2458
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Amethystonal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Amethystonal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amethystonal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Amethystonal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL463149
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463149
Role
alias
Source
itcmdb_public
Preferred
No
Name
Macrocalyxin C
Role
alias
Source
HERB_v2
Preferred
No
Name
Macrocalyxin C
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
香茶菜XIANG CHA CAICommon RabdosiaCHEMBL463149Macrocalyxin C
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015848
Npass
NPC135548
Tcmid
1038
Pub Chem
14563770
Tcmbank
TCMBANKIN038785
Etcm Ingredient
Amethystonal
Itcmdb Generated
ITX-INGREDIENT-6B0875FD1590
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O5/c1-10-15-11(22)7-13-19(3)6-4-5-18(2,9-21)12(19)8-14(23)20(13,16(10)24)17(15)25/h9,11-15,17,22-23,25H,1,4-8H2,2-3H3/t11-,12+,13-,14+,15+,17+,18+,19+,20-/m0/s1
Mol Wt
348.4390000000001
Mol Log P
1.2458
In Ch Ikey
STHPHTFJMBGODJ-CQUQCLBPSA-N
Tcm Name
香茶菜
Tcm Name2
XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/01038.mol2
Reference
4067
Num Hdonors
3
Tcm Name En
Common Rabdosia
Drug Likeness
0.49
Num Hacceptors
5
Isomeric Smiles
C[C@@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)C)C=O
Canonical Smiles
CC1(CCCC2(C1CC(C34C2CC(C(C3O)C(=C)C4=O)O)O)C)C=O
Herb Alias Names
Macrocalyxin CCHEMBL463149
Molecular Weight
348.190
Molecular Weight
348.4 g/mol
Molecular Formula
C20H28O5
Molecular Formula
C20H28O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.991
Quantitative Estimate Of Drug Likeness（Qed）
0.490