IngredientID 7353
6,7-dihydroxy-3-methoxy-8-[2-oxo-2h-1-benzo-pyran-7-(o-beta-d-glucopyranosyl)-8-yl]-2h-1-benzopyran-2-one
C25H22O13
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
- 7353
- Core Entity Id
- 11354
- Source Entity Count
- 1
- Preferred Name
- 6,7-dihydroxy-3-methoxy-8-[2-oxo-2h-1-benzo-pyran-7-(o-beta-d-glucopyranosyl)-8-yl]-2h-1-benzopyran-2-one
- Name En
- Pubchem Id
- 100968115
- Smiles Canonical
- COC1=CC2=CC(=C(C(=C2OC1=O)C3=C(C=CC4=C3OC(=O)C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)O
- Molecular Formula
- C25H22O13
- Molecular Weight
- 530.4380
- Inchikey
- NOSNPRHQZMFYES-KCZVUXFOSA-N
- Inchi
- InChI=1S/C25H22O13/c1-34-13-7-10-6-11(27)18(29)17(23(10)38-24(13)33)16-12(4-2-9-3-5-15(28)37-22(9)16)35-25-21(32)20(31)19(30)14(8-26)36-25/h2-7,14,19-21,25-27,29-32H,8H2,1H3/t14-,19-,20+,21-,25-/m1/s1
- Isomeric Smiles
- COC1=CC2=CC(=C(C(=C2OC1=O)C3=C(C=CC4=C3OC(=O)C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1649
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6,7-dihydroxy-3-methoxy-8-[2-oxo-2h-1-benzo-pyran-7-(o-beta-d-glucopyranosyl)-8-yl]-2h-1-benzopyran-2-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7-dihydroxy-3-methoxy-8-[2-oxo-2h-1-benzo-pyran-7-(o-beta-d-glucopyranosyl)-8-yl]-2h-1-benzopyran-2-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012070
Tcmid
5994
Pub Chem
100968115
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H22O13/c1-34-13-7-10-6-11(27)18(29)17(23(10)38-24(13)33)16-12(4-2-9-3-5-15(28)37-22(9)16)35-25-21(32)20(31)19(30)14(8-26)36-25/h2-7,14,19-21,25-27,29-32H,8H2,1H3/t14-,19-,20+,21-,25-/m1/s1
Mol Wt
530.4380000000002
Mol Log P
0.1649000000000008
In Ch Ikey
NOSNPRHQZMFYES-KCZVUXFOSA-N
Num Hdonors
6
Drug Likeness
0.15
Num Hacceptors
13
Isomeric Smiles
COC1=CC2=CC(=C(C(=C2OC1=O)C3=C(C=CC4=C3OC(=O)C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Canonical Smiles
COC1=CC2=CC(=C(C(=C2OC1=O)C3=C(C=CC4=C3OC(=O)C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)O
Molecular Formula
C25H22O13
Num Rotatable Bonds
5