ITCMDBv1
IngredientID 36850

Xanthochymuside

C36H32O16

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36850
Core Entity Id
44158
Source Entity Count
1
Preferred Name
Xanthochymuside
Name En
Pubchem Id
78187444
Smiles Canonical
c1(O[H])c([H])c(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(c3c(C([H])([H])C(c4c([H])c([H])c(O[H])c(O[H])c4[H])=C([H])C5=O)c5c(O[H])c([H])c3O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H]) (O[H])[C@@]([H])(C([H])([H])O[H])O6)C7=O)c17
Molecular Formula
C36H32O16
Molecular Weight
720.6360
Inchikey
XGQOXAVFFQEOBL-UHFFFAOYSA-N
Inchi
InChI=1S/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2
Isomeric Smiles
C1C(OC2=C(C1=O)C(=CC(=C2C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O
Cas Id
Ob Score
Mol Logp
1.9056
Num H Donors
10
Num H Acceptors
16
Num Rotatable Bonds
6
Drug Likeness
0.1270
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Xanthochymuside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthochymuside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Xanthochymuside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Xanthochymuside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
山竹子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN ZHU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyflower Garcinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,2'S,3R)-2'-(3,4-Dihydroxyphenyl)-7'-(beta-D-glucopyranosyloxy)-2,2',3,3'-tetrahydro-5,5',7-trihydroxy-2-(4-hydroxyphenyl)-3,8'-bi-(4H-1-benzopyran)-4,4'-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,2'S,3R)-2'-(3,4-Dihydroxyphenyl)-7'-(beta-D-glucopyranosyloxy)-2,2',3,3'-tetrahydro-5,5',7-trihydroxy-2-(4-hydroxyphenyl)-3,8'-bi-(4H-1-benzopyran)-4,4'-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
31654-49-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
31654-49-6
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192843
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192843
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthochymusside
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthochymusside
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

山竹子SHAN ZHU ZIManyflower Garcinia(2S,2'S,3R)-2'-(3,4-Dihydroxyphenyl)-7'-(beta-D-glucopyranosyloxy)-2,2',3,3'-tetrahydro-5,5',7-trihydroxy-2-(4-hydroxyphenyl)-3,8'-bi-(4H-1-benzopyran)-4,4'-dione31654-49-68-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-oneCHEBI:192843Xanthochymusside

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048438
Tcmid
32235
Pub Chem
78187444
Tcmbank
TCMBANKIN039298
Etcm Ingredient
Xanthochymuside
Itcmdb Generated
ITX-INGREDIENT-5CDA48B27E73

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C36H32O16/c37-12-25-30(45)32(47)33(48)36(52-25)51-24-11-21(44)26-20(43)10-22(14-3-6-17(40)18(41)7-14)49-35(26)28(24)29-31(46)27-19(42)8-16(39)9-23(27)50-34(29)13-1-4-15(38)5-2-13/h1-9,11,22,25,29-30,32-34,36-42,44-45,47-48H,10,12H2
Mol Wt
720.6360000000004
Smiles
c1(O[H])c([H])c(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(c3c(C([H])([H])C(c4c([H])c([H])c(O[H])c(O[H])c4[H])=C([H])C5=O)c5c(O[H])c([H])c3O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H]) (O[H])[C@@]([H])(C([H])([H])O[H])O6)C7=O)c17
Mol Log P
1.905600000000004
In Ch Ikey
XGQOXAVFFQEOBL-UHFFFAOYSA-N
Tcm Name
山竹子
Tcm Name2
SHAN ZHU ZI
Mol2 Path
/TCM_database/2003_3d_all/8996.mol2
Reference
6
Num Hdonors
10
Tcm Name En
Manyflower Garcinia
Drug Likeness
0.127
Num Hacceptors
16
Isomeric Smiles
C1C(OC2=C(C1=O)C(=CC(=C2C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O
Canonical Smiles
C1C(OC2=C(C1=O)C(=CC(=C2C3C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O
Herb Alias Names
XanthochymussideCHEBI:192843(2S,2'S,3R)-2'-(3,4-Dihydroxyphenyl)-7'-(beta-D-glucopyranosyloxy)-2,2',3,3'-tetrahydro-5,5',7-trihydroxy-2-(4-hydroxyphenyl)-3,8'-bi-(4H-1-benzopyran)-4,4'-dione31654-49-68-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Molecular Weight
714.160
Molecular Weight
720.6 g/mol
Molecular Formula
C37H30O15
Molecular Formula
C37H30O15
Molecular Formula
C36H32O16
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.040
Quantitative Estimate Of Drug Likeness（Qed）
0.111