ITCMDBv1
IngredientID 8544

(?)-7-o-methyleucomol 5-o-beta-d-glucopyrano-side

C24H28O11

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8544
Core Entity Id
12666
Source Entity Count
1
Preferred Name
(?)-7-o-methyleucomol 5-o-beta-d-glucopyrano-side
Name En
Pubchem Id
637425
Smiles Canonical
COC1=CC=C(C=C1)CC2(COC3=C(C2=O)C(=CC(=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)O
Molecular Formula
C24H28O11
Molecular Weight
492.4770
Inchikey
GGVZYLBLOKSQQB-RITBWUERSA-N
Inchi
InChI=1S/C24H28O11/c1-31-13-5-3-12(4-6-13)9-24(30)11-33-15-7-14(32-2)8-16(18(15)22(24)29)34-23-21(28)20(27)19(26)17(10-25)35-23/h3-8,17,19-21,23,25-28,30H,9-11H2,1-2H3/t17-,19-,20+,21-,23-,24+/m1/s1
Isomeric Smiles
COC1=CC=C(C=C1)C[C@@]2(COC3=C(C2=O)C(=CC(=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
-0.5686
Num H Donors
5
Num H Acceptors
11
Num Rotatable Bonds
7
Drug Likeness
0.3360
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(?)-7-o-methyleucomol 5-o-beta-d-glucopyrano-side
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-7-o-methyleucomol 5-o-beta-d-glucopyrano-side
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-7-O-Methylecoumol 5-O-beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-7-O-Methylecoumol 5-O-beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3-hydroxy-7-methoxy-3-(4-methoxybenzyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl rel-beta-L-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3-hydroxy-7-methoxy-3-(4-methoxybenzyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl rel-beta-L-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-7-methoxy-3-(4-methoxy-benzyl)-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-7-methoxy-3-(4-methoxy-benzyl)-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-benzopyran-4-one, 5-(beta-D-glucopyranosyloxy)-2,3-dihydro-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-, (3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-benzopyran-4-one, 5-(beta-D-glucopyranosyloxy)-2,3-dihydro-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-, (3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL514575
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL514575
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C24H28O11/c1-31-13-5-3-12(4-6-13)9-24(30)11-33-15-7-14(32-2)8-16(18(15)22(24)29)34-23-21(28)20(27)19(26)17(10-25)35-23/h3-8,17,19-21,23,25-28,30H,9-11H2,1-2H3/t17-,19-,20+,21-,23-,24+/m1/s
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C24H28O11/c1-31-13-5-3-12(4-6-13)9-24(30)11-33-15-7-14(32-2)8-16(18(15)22(24)29)34-23-21(28)20(27)19(26)17(10-25)35-23/h3-8,17,19-21,23,25-28,30H,9-11H2,1-2H3/t17-,19-,20+,21-,23-,24+/m1/s
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-7-O-Methylecoumol 5-O-beta-D-glucopyranoside(3R)-3-hydroxy-7-methoxy-3-(4-methoxybenzyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl rel-beta-L-glucopyranoside3-Hydroxy-7-methoxy-3-(4-methoxy-benzyl)-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chroman-4-one4H-1-benzopyran-4-one, 5-(beta-D-glucopyranosyloxy)-2,3-dihydro-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-, (3S)-CHEMBL514575InChI=1/C24H28O11/c1-31-13-5-3-12(4-6-13)9-24(30)11-33-15-7-14(32-2)8-16(18(15)22(24)29)34-23-21(28)20(27)19(26)17(10-25)35-23/h3-8,17,19-21,23,25-28,30H,9-11H2,1-2H3/t17-,19-,20+,21-,23-,24+/m1/s

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013404
Tcmid
14430
Pub Chem
637425

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H28O11/c1-31-13-5-3-12(4-6-13)9-24(30)11-33-15-7-14(32-2)8-16(18(15)22(24)29)34-23-21(28)20(27)19(26)17(10-25)35-23/h3-8,17,19-21,23,25-28,30H,9-11H2,1-2H3/t17-,19-,20+,21-,23-,24+/m1/s1
Mol Wt
492.4770000000001
Mol Log P
-0.5686
In Ch Ikey
GGVZYLBLOKSQQB-RITBWUERSA-N
Num Hdonors
5
Drug Likeness
0.336
Num Hacceptors
11
Isomeric Smiles
COC1=CC=C(C=C1)C[C@@]2(COC3=C(C2=O)C(=CC(=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Canonical Smiles
COC1=CC=C(C=C1)CC2(COC3=C(C2=O)C(=CC(=C3)OC)OC4C(C(C(C(O4)CO)O)O)O)O
Herb Alias Names
(-)-7-O-Methylecoumol 5-O-beta-D-glucopyranosideCHEMBL514575(3R)-3-hydroxy-7-methoxy-3-(4-methoxybenzyl)-4-oxo-3,4-dihydro-2H-chromen-5-yl rel-beta-L-glucopyranoside3-Hydroxy-7-methoxy-3-(4-methoxy-benzyl)-5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yloxy)-chroman-4-one4H-1-benzopyran-4-one, 5-(beta-D-glucopyranosyloxy)-2,3-dihydro-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-, (3S)-InChI=1/C24H28O11/c1-31-13-5-3-12(4-6-13)9-24(30)11-33-15-7-14(32-2)8-16(18(15)22(24)29)34-23-21(28)20(27)19(26)17(10-25)35-23/h3-8,17,19-21,23,25-28,30H,9-11H2,1-2H3/t17-,19-,20+,21-,23-,24+/m1/s
Molecular Formula
C24H28O11
Num Rotatable Bonds
7