Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37676
- Core Entity Id
- 57745
- Source Entity Count
- 1
- Preferred Name
- 11beta,13-dihydro-taraxinicacid-1'-o-beta-d-glucopyranoside
- Name En
- Pubchem Id
- 14138152
- Smiles Canonical
- CC1C2C(CC(=C)C3CC(C(=C)C3C2OC1=O)O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C21H30O9
- Molecular Weight
- 426.4620
- Inchikey
- FPYNOEOJFQHIMK-ARUCPLGTSA-N
- Inchi
- InChI=1S/C21H30O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h9-19,21-26H,1-2,4-6H2,3H3/t9-,10-,11-,12-,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1377
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
11beta,13-dihydro-taraxinicacid-1'-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11beta,13-dihydro-taraxinicacid-1'-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ACon1_000896
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_000896
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5191985
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5191985
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000839
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000839
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00169253-01
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00169253-01
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
ACon1_000896CHEMBL5191985MEGxp0_000839NCGC00169253-01
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000362
Npass
NPC4543
Tcmid
5723
Pub Chem
14138152
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h9-19,21-26H,1-2,4-6H2,3H3/t9-,10-,11-,12-,13+,14-,15+,16+,17-,18+,19+,21+/m0/s1
Mol Wt
426.4620000000001
Mol Log P
-1.137699999999999
In Ch Ikey
FPYNOEOJFQHIMK-ARUCPLGTSA-N
Num Hdonors
5
Drug Likeness
0.279
Num Hacceptors
9
Isomeric Smiles
C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Canonical Smiles
CC1C2C(CC(=C)C3CC(C(=C)C3C2OC1=O)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
MEGxp0_000839CHEMBL5191985ACon1_000896NCGC00169253-01
Molecular Formula
C21H30O9
Num Rotatable Bonds
3