Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 5Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16658
- Core Entity Id
- 21686
- Source Entity Count
- 1
- Preferred Name
- Demethylwedelolactoneglucoside
- Name En
- Pubchem Id
- 44257535
- Smiles Canonical
- C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C21H18O12
- Molecular Weight
- 462.3630
- Inchikey
- HKFFFIWYFPSUML-MKENEEBKSA-N
- Inchi
- InChI=1S/C21H18O12/c22-5-13-16(26)17(27)18(28)21(33-13)30-6-1-10(25)15-12(2-6)32-20(29)14-7-3-8(23)9(24)4-11(7)31-19(14)15/h1-4,13,16-18,21-28H,5H2/t13?,16-,17+,18?,21-/m1/s1
- Isomeric Smiles
- C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0121
- Num H Donors
- 7
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.1590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Demethylwedelolactoneglucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Demethylwedelolactoneglucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
demethylwedelolactoneglucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Demethylwedelolactone 3-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Demethylwedelolactone 3-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12090040
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12090040
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Demethylwedelolactone 3-O-glucosideLMPK12090040
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023266
Npass
NPC198564
Tcmid
36133
Tcm Id
22364
Pub Chem
44257535
Etcm Ingredient
demethylwedelolactoneglucoside
Itcmdb Generated
ITX-INGREDIENT-16B731D4D905
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H18O12/c22-5-13-16(26)17(27)18(28)21(33-13)30-6-1-10(25)15-12(2-6)32-20(29)14-7-3-8(23)9(24)4-11(7)31-19(14)15/h1-4,13,16-18,21-28H,5H2/t13?,16-,17+,18?,21-/m1/s1
Mol Wt
462.3630000000002
Mol Log P
-0.01210000000000055
In Ch Ikey
HKFFFIWYFPSUML-MKENEEBKSA-N
Num Hdonors
7
Drug Likeness
0.159
Num Hacceptors
12
Isomeric Smiles
C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O)O
Canonical Smiles
C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
Demethylwedelolactone 3-O-glucosideLMPK12090040
Molecular Weight
300.030
Molecular Formula
C15H8O7
Molecular Formula
C21H18O12
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.290