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
- 9659
- Core Entity Id
- 13904
- Source Entity Count
- 1
- Preferred Name
- Adenolin c
- Name En
- Pubchem Id
- 70697992
- Smiles Canonical
- CC(=O)OCC1(CCCC23C1C(C(C45C2C(CC(C4)C(C5=O)COC)O)(OC3)O)O)C
- Molecular Formula
- C23H34O8
- Molecular Weight
- 438.5170
- Inchikey
- GBMIWIKPOUJCQG-CRDFGLHPSA-N
- Inchi
- InChI=1S/C23H34O8/c1-12(24)30-10-20(2)5-4-6-21-11-31-23(28,19(27)17(20)21)22-8-13(7-15(25)16(21)22)14(9-29-3)18(22)26/h13-17,19,25,27-28H,4-11H2,1-3H3/t13-,14+,15+,16-,17+,19-,20-,21+,22-,23+/m0/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)[C@H](C5=O)COC)O)(OC3)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.6544
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenolin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Adenolin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adenolin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adenolin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
腺花香茶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN HUA XIANG CHA CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glandularflower Rabdosia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:67675
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67675
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27136147
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27136147
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
腺花香茶菜XIAN HUA XIANG CHA CAIGlandularflower RabdosiaCHEBI:67675Q27136147
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014689
Npass
NPC320370
Tcmid
621
Pub Chem
70697992
Tcmbank
TCMBANKIN046921
Etcm Ingredient
Adenolin C
Itcmdb Generated
ITX-INGREDIENT-EA1F57758465
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H34O8/c1-12(24)30-10-20(2)5-4-6-21-11-31-23(28,19(27)17(20)21)22-8-13(7-15(25)16(21)22)14(9-29-3)18(22)26/h13-17,19,25,27-28H,4-11H2,1-3H3/t13-,14+,15+,16-,17+,19-,20-,21+,22-,23+/m0/s1
Mol Wt
438.5170000000003
Mol Log P
0.6544000000000001
In Ch Ikey
GBMIWIKPOUJCQG-CRDFGLHPSA-N
Tcm Name
腺花香茶菜
Tcm Name2
XIAN HUA XIANG CHA CAI
Mol2 Path
/TCM_database/2007_3d_all/00621.mol2
Reference
4067
Num Hdonors
3
Tcm Name En
Glandularflower Rabdosia
Drug Likeness
0.547
Num Hacceptors
8
Isomeric Smiles
CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@@H](C4)[C@H](C5=O)COC)O)(OC3)O)O)C
Canonical Smiles
CC(=O)OCC1(CCCC23C1C(C(C45C2C(CC(C4)C(C5=O)COC)O)(OC3)O)O)C
Herb Alias Names
CHEBI:67675Q27136147
Molecular Weight
438.230
Molecular Weight
438.5 g/mol
Molecular Formula
C23H34O8
Molecular Formula
C23H34O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.046
Quantitative Estimate Of Drug Likeness（Qed）
0.547