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
- 22193
- Core Entity Id
- 27851
- Source Entity Count
- 1
- Preferred Name
- Integrifoside d
- Name En
- Pubchem Id
- 10812635
- Smiles Canonical
- CC12CCC(C(C1CC(C(=O)C2)C(C)(C)O)(C)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C21H36O9
- Molecular Weight
- 432.5100
- Inchikey
- OEXMOKNCZIWALN-UUVGVEKZSA-N
- Inchi
- InChI=1S/C21H36O9/c1-19(2,28)10-7-13-20(3,8-11(10)23)6-5-14(24)21(13,4)30-18-17(27)16(26)15(25)12(9-22)29-18/h10,12-18,22,24-28H,5-9H2,1-4H3/t10-,12+,13+,14-,15+,16-,17+,18-,20+,21-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H](C(=O)C2)C(C)(C)O)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.9112
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Integrifoside D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Integrifoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Integrifoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
全缘叶特萨菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QUAN YUAN YE TE SA JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
C21H36O9
Role
alias
Source
HERB_v2
Preferred
No
Name
C21H36O9
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
全缘叶特萨菊QUAN YUAN YE TE SA JUC21H36O9
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030215
Tcmid
11095
Pub Chem
10812635
Tcmbank
TCMBANKIN049014
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H36O9/c1-19(2,28)10-7-13-20(3,8-11(10)23)6-5-14(24)21(13,4)30-18-17(27)16(26)15(25)12(9-22)29-18/h10,12-18,22,24-28H,5-9H2,1-4H3/t10-,12+,13+,14-,15+,16-,17+,18-,20+,21-/m0/s1
Mol Wt
432.51
Mol Log P
-0.9111999999999985
In Ch Ikey
OEXMOKNCZIWALN-UUVGVEKZSA-N
Tcm Name
全缘叶特萨菊
Tcm Name2
QUAN YUAN YE TE SA JU
Mol2 Path
/TCM_database/2007_3d_all/11098.mol2
Reference
3924
Num Hdonors
6
Drug Likeness
0.331
Num Hacceptors
9
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1C[C@@H](C(=O)C2)C(C)(C)O)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Canonical Smiles
CC12CCC(C(C1CC(C(=O)C2)C(C)(C)O)(C)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
C21H36O9
Molecular Weight
432.5 g/mol
Molecular Formula
C21H36O9
Num Rotatable Bonds
4