ITCMDBv1
IngredientID 14040

Centaurein

C24H26O13

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Herb: 1Ingredient: 1Target: 3Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14040
Core Entity Id
18774
Source Entity Count
1
Preferred Name
Centaurein
Name En
Pubchem Id
5489090
Smiles Canonical
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC)O
Molecular Formula
C24H26O13
Molecular Weight
522.4590
Inchikey
GGMCFLXPZMBJMV-NPVWYNPDSA-N
Inchi
InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC)O
Cas Id
Ob Score
Mol Logp
0.0757
Num H Donors
6
Num H Acceptors
13
Num Rotatable Bonds
7
Drug Likeness
0.2440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Centaurein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Centaurein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Centaurein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
最大万寿菊*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZUI DA WAN SHOU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Maxima Marigold*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
35595-03-0
Role
alias
Source
HERB_v2
Preferred
No
Name
35595-03-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CENTAUREIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CENTAUREIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CENTAUREIN, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CENTAUREIN, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20189063
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20189063
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Y985P9U3S7
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Y985P9U3S7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Y985P9U3S7
Role
alias
Source
HERB_v2
Preferred
No
Name
Y985P9U3S7
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

最大万寿菊*ZUI DA WAN SHOU JUMaxima Marigold*35595-03-04H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-oneCENTAUREIN [MI]CENTAUREIN, (-)-DTXSID20189063UNII-Y985P9U3S7Y985P9U3S7

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020081
Npass
NPC21666
Tcmid
3389
Pub Chem
5489090
Tcmbank
TCMBANKIN045161

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14-,16-,19+,20-,24-/m1/s1
Mol Wt
522.4590000000002
Mol Log P
0.07570000000000038
In Ch Ikey
GGMCFLXPZMBJMV-NPVWYNPDSA-N
Tcm Name
最大万寿菊*
Tcm Name2
ZUI DA WAN SHOU JU
Mol2 Path
/TCM_database/2007_3d_all/03389.mol2
Reference
5318
Num Hdonors
6
Tcm Name En
Maxima Marigold*
Drug Likeness
0.244
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)OC)O
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)OC)O)OC)O
Herb Alias Names
35595-03-0UNII-Y985P9U3S7Y985P9U3S7CENTAUREIN [MI]CENTAUREIN, (-)-DTXSID201890635-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one4H-1-Benzopyran-4-one, 7-(.beta.-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-
Molecular Weight
522.5 g/mol
Molecular Formula
C24H26O13
Num Rotatable Bonds
7