IngredientID 7095
5-methoxyphthalide 7-o-beta-xylopyranosyl-(1→6)-beta-glucopyranoside
C20H26O13
Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7095
- Core Entity Id
- 11068
- Source Entity Count
- 1
- Preferred Name
- 5-methoxyphthalide 7-o-beta-xylopyranosyl-(1→6)-beta-glucopyranoside
- Name En
- Pubchem Id
- 21575198
- Smiles Canonical
- COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)C(=O)OC2
- Molecular Formula
- C20H26O13
- Molecular Weight
- 474.4150
- Inchikey
- DKVLVQWIOXMARM-AGDMACJHSA-N
- Inchi
- InChI=1S/C20H26O13/c1-28-8-2-7-4-29-18(27)12(7)10(3-8)32-20-17(26)15(24)14(23)11(33-20)6-31-19-16(25)13(22)9(21)5-30-19/h2-3,9,11,13-17,19-26H,4-6H2,1H3/t9-,11-,13+,14-,15+,16-,17-,19+,20-/m1/s1
- Isomeric Smiles
- COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)OC2
- Cas Id
- Ob Score
- Mol Logp
- -2.9924
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-methoxyphthalide 7-o-beta-xylopyranosyl-(1→6)-beta-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-methoxyphthalide 7-o-beta-xylopyranosyl-(1→6)-beta-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011774
Tcmid
14061
Sym Map
SMIT16521
Pub Chem
21575198
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O13/c1-28-8-2-7-4-29-18(27)12(7)10(3-8)32-20-17(26)15(24)14(23)11(33-20)6-31-19-16(25)13(22)9(21)5-30-19/h2-3,9,11,13-17,19-26H,4-6H2,1H3/t9-,11-,13+,14-,15+,16-,17-,19+,20-/m1/s1
Mol Wt
474.4150000000002
Mol Log P
-2.992399999999996
In Ch Ikey
DKVLVQWIOXMARM-AGDMACJHSA-N
Num Hdonors
6
Drug Likeness
0.229
Num Hacceptors
13
Isomeric Smiles
COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)OC2
Canonical Smiles
COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)C(=O)OC2
Molecular Formula
C20H26O13
Num Rotatable Bonds
6