ITCMDBv1
IngredientID 4487

3-hydroxy-4-methoxy-phenylmethol-o-beta-d-glucopyranosyl-(1→6 )-beta-d-glucopyranoside

C22H22O10

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Relationship Network

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4487
Core Entity Id
8177
Source Entity Count
1
Preferred Name
3-hydroxy-4-methoxy-phenylmethol-o-beta-d-glucopyranosyl-(1→6 )-beta-d-glucopyranoside
Name En
Pubchem Id
44258316
Smiles Canonical
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O
Molecular Formula
C22H22O10
Molecular Weight
446.4080
Inchikey
ABRULANJVVJLFI-NOYZTADKSA-N
Inchi
InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15?,18-,20+,21?,22+/m1/s1
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O
Cas Id
Ob Score
Mol Logp
0.3947
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
4
Drug Likeness
0.3300
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-hydroxy-4-methoxy-phenylmethol-o-beta-d-glucopyranosyl-(1→6 )-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-hydroxy-4-methoxy-phenylmethol-o-beta-d-glucopyranosyl-(1→6 )-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-beta-D-Glucopyranosyl-4',5-dihydroxy-7-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-beta-D-Glucopyranosyl-4',5-dihydroxy-7-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Methylapigenin 6-C-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
7-O-Methylapigenin 6-C-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12110972
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110972
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2778667
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2778667
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6-beta-D-Glucopyranosyl-4',5-dihydroxy-7-methoxyflavone7-O-Methylapigenin 6-C-beta-D-glucopyranosideLMPK12110972SCHEMBL2778667

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008671
Npass
NPC10269
Tcmid
40199
Pub Chem
44258316

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3/t15?,18-,20+,21?,22+/m1/s1
Mol Wt
446.4080000000001
Mol Log P
0.3946999999999997
In Ch Ikey
ABRULANJVVJLFI-NOYZTADKSA-N
Num Hdonors
6
Drug Likeness
0.33
Num Hacceptors
10
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
6-beta-D-Glucopyranosyl-4',5-dihydroxy-7-methoxyflavone7-O-Methylapigenin 6-C-beta-D-glucopyranosideSCHEMBL2778667LMPK12110972
Molecular Formula
C22H22O10
Num Rotatable Bonds
4