Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29341
- Core Entity Id
- 35797
- Source Entity Count
- 1
- Preferred Name
- Penstemoside
- Name En
- Pubchem Id
- 101637370
- Smiles Canonical
- CC1CC(C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
- Molecular Formula
- C17H26O11
- Molecular Weight
- 406.3840
- Inchikey
- MLTZHVBDDNOQNM-SUXXVOEXSA-N
- Inchi
- InChI=1S/C17H26O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6-,8-,9-,10+,11-,12+,13-,15+,16+,17-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.0359
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Penstemoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Penstemoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Penstemoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Penstemoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Penstemoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL3622812
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3622812
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL3622812
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039121
Tcmid
32366
Sym Map
SMIT26042
Pub Chem
101637370
Tcmbank
TCMBANKIN013594
Itcmdb Generated
ITX-INGREDIENT-A16816E19E37
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H26O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8-13,15-16,18-22,24H,3-4H2,1-2H3/t6-,8-,9-,10+,11-,12+,13-,15+,16+,17-/m1/s1
Mol Wt
406.3840000000001
Smiles
CC1CC(C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
Mol Log P
-3.035899999999996
Version
v2
In Ch Ikey
MLTZHVBDDNOQNM-SUXXVOEXSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.262
Num Hacceptors
11
Isomeric Smiles
C[C@@H]1C[C@H]([C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Canonical Smiles
CC1CC(C2(C1C(OC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O
Herb Alias Names
CHEMBL3622812
Molecular Weight
406.4 g/mol
Molecular Formula
C17H26O11
Molecular Formula
C17H26O11
Num Rotatable Bonds
4