Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6293
- Core Entity Id
- 10176
- Source Entity Count
- 1
- Preferred Name
- 4'-o-methyl leucopelargonidin-3-mono-glucofuranoside
- Name En
- Pubchem Id
- 5319703
- Smiles Canonical
- COC1=CC=C(C=C1)C2C(C(C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(O4)C(CO)O)O)O
- Molecular Formula
- C22H26O11
- Molecular Weight
- 466.4390
- Inchikey
- QHDHDYRARXCTTI-DJAVDOCOSA-N
- Inchi
- InChI=1S/C22H26O11/c1-30-11-4-2-9(3-5-11)19-21(16(27)15-12(25)6-10(24)7-14(15)31-19)33-22-18(29)17(28)20(32-22)13(26)8-23/h2-7,13,16-29H,8H2,1H3/t13?,16?,17-,18-,19?,20-,21?,22+/m0/s1
- Isomeric Smiles
- COC1=CC=C(C=C1)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O[C@@H]4[C@H]([C@@H]([C@@H](O4)C(CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.5414
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4'-O-Methyl leucopelargonidin-3-mono-glucofuranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4'-o-methyl leucopelargonidin-3-mono-glucofuranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4'-o-methyl leucopelargonidin-3-mono-glucofuranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4'-o-methyl leucopelargonidin-3-mono-glucofuranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4'-o-methyl leucopelargonidin-3-mono-gluco-furanoside
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4'-o-methyl leucopelargonidin-3-mono-gluco-furanoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010787
Npass
NPC285987
Tcmid
1454531650
Pub Chem
5319703
Tcmbank
TCMBANKIN029776
Etcm Ingredient
4'-O-Methyl leucopelargonidin-3-mono-glucofuranoside
Itcmdb Generated
ITX-INGREDIENT-659318B98405
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26O11/c1-30-11-4-2-9(3-5-11)19-21(16(27)15-12(25)6-10(24)7-14(15)31-19)33-22-18(29)17(28)20(32-22)13(26)8-23/h2-7,13,16-29H,8H2,1H3/t13?,16?,17-,18-,19?,20-,21?,22+/m0/s1
Mol Wt
466.4390000000001
Smiles
COC1=CC=C(C=C1)C2C(C(C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(O4)C(CO)O)O)O
Mol Log P
-0.5413999999999997
In Ch Ikey
QHDHDYRARXCTTI-DJAVDOCOSA-N
Num Hdonors
7
Drug Likeness
0.291
Num Hacceptors
11
Isomeric Smiles
COC1=CC=C(C=C1)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O[C@@H]4[C@H]([C@@H]([C@@H](O4)C(CO)O)O)O
Canonical Smiles
COC1=CC=C(C=C1)C2C(C(C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(O4)C(CO)O)O)O
Molecular Weight
480.160
Molecular Formula
C23H28O11
Molecular Formula
C22H26O11
Molecular Formula
C22H26O11
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.309