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
- 20451
- Core Entity Id
- 25913
- Source Entity Count
- 1
- Preferred Name
- Glyasperin e
- Name En
- Pubchem Id
- 10362582
- Smiles Canonical
- CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)OC3=C(C=C(C=C3)O)O)OC)C
- Molecular Formula
- C21H20O7
- Molecular Weight
- 384.3840
- Inchikey
- NTTWTRGQDGKBGB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H20O7/c1-11(2)4-6-13-16(26-3)9-17-19(20(13)24)21(25)18(10-27-17)28-15-7-5-12(22)8-14(15)23/h4-5,7-10,22-24H,6H2,1-3H3
- Isomeric Smiles
- CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)OC3=C(C=C(C=C3)O)O)OC)C
- Cas Id
- Ob Score
- 4.1229
- Mol Logp
- 4.2194
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glyasperin E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glyasperin E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glyasperin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glyasperin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glyasperin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glyasperin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
glyasperin e
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028082
Tcmid
8799
Tcmsp
MOL004809
Sym Map
SMIT06659
Pub Chem
10362582
Tcmbank
TCMBANKIN043419
Etcm Ingredient
Glyasperin E
Itcmdb Generated
ITX-INGREDIENT-D55E637D1CC1
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H20O7/c1-11(2)4-6-13-16(26-3)9-17-19(20(13)24)21(25)18(10-27-17)28-15-7-5-12(22)8-14(15)23/h4-5,7-10,22-24H,6H2,1-3H3
Mol Wt
384.3840000000001
Smiles
CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)OC3=C(C=C(C=C3)O)O)OC)C
Mol Log P
4.219400000000004
Version
v1,v2
In Ch Ikey
NTTWTRGQDGKBGB-UHFFFAOYSA-N
Ob Score
4.1229398614.122944.123
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/08800.mol2
Reference
2431
Num Hdonors
3
Drug Likeness
0.565
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)OC3=C(C=C(C=C3)O)O)OC)C
Molecule Weight
444.51
Canonical Smiles
CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=CO2)OC3=C(C=C(C=C3)O)O)OC)C
Molecular Weight
444.160
Molecular Weight
444.51
Molecular Formula
C27H24O6
Molecular Formula
C21H20O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.891
Quantitative Estimate Of Drug Likeness（Qed）
0.345