IngredientID 3576
3,5-dimethoxy-4-hydroxyphenol1-o-beta-d-(6'-o-galloyl)glucopyranoside
C21H24O13
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3576
- Core Entity Id
- 7161
- Source Entity Count
- 1
- Preferred Name
- 3,5-dimethoxy-4-hydroxyphenol1-o-beta-d-(6'-o-galloyl)glucopyranoside
- Name En
- Pubchem Id
- 25262417
- Smiles Canonical
- COC1=CC(=CC(=C1OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC)O
- Molecular Formula
- C21H24O13
- Molecular Weight
- 484.4100
- Inchikey
- GOHYIMBLNWLTCR-OACYRQNASA-N
- Inchi
- InChI=1S/C21H24O13/c1-30-12-5-9(22)6-13(31-2)19(12)34-21-18(28)17(27)16(26)14(33-21)7-32-20(29)8-3-10(23)15(25)11(24)4-8/h3-6,14,16-18,21-28H,7H2,1-2H3/t14-,16-,17+,18-,21+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4304
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-Dimethoxy-4-hydroxyphenol 1-O--beta-D-(6'-O-galloyl)glucopyra-noside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-dimethoxy-4-hydroxyphenol1-o-beta-d-(6'-o-galloyl)glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-dimethoxy-4-hydroxyphenol1-o-beta-d-(6'-o-galloyl)glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
3,5-Dimethoxy-4-hydroxyphenol 1-O--beta-D-(6'-O-galloyl)glucopyra-noside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007644
Npass
NPC137698
Tcmid
6250
Pub Chem
25262417
Etcm Ingredient
3,5-Dimethoxy-4-hydroxyphenol 1-O--beta-D-(6'-O-galloyl)glucopyra-noside
Itcmdb Generated
ITX-INGREDIENT-1B63E90AE0BB
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24O13/c1-30-12-5-9(22)6-13(31-2)19(12)34-21-18(28)17(27)16(26)14(33-21)7-32-20(29)8-3-10(23)15(25)11(24)4-8/h3-6,14,16-18,21-28H,7H2,1-2H3/t14-,16-,17+,18-,21+/m1/s1
Mol Wt
484.4100000000002
Mol Log P
-0.4304000000000003
In Ch Ikey
GOHYIMBLNWLTCR-OACYRQNASA-N
Num Hdonors
7
Drug Likeness
0.197
Num Hacceptors
13
Isomeric Smiles
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC)O
Canonical Smiles
COC1=CC(=CC(=C1OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)OC)O
Molecular Weight
484.120
Molecular Formula
C21H24O13
Molecular Formula
C21H24O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.197