ITCMDBv1
IngredientID 344

2,3,4,7-tetramethoxyxanthone-1-o-beta-d-xylopy-ranosyl-(1→6)-beta-d-glucopyranoside

C28H34O16

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Herb: 7Ingredient: 1Target: 1Links: 9
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
344
Core Entity Id
3257
Source Entity Count
1
Preferred Name
2,3,4,7-tetramethoxyxanthone-1-o-beta-d-xylopy-ranosyl-(1→6)-beta-d-glucopyranoside
Name En
Pubchem Id
71745141
Smiles Canonical
COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3OC)OC)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
Molecular Formula
C28H34O16
Molecular Weight
626.5640
Inchikey
QASNJCYTCGCWBR-OMIZXETASA-N
Inchi
InChI=1S/C28H34O16/c1-36-10-5-12-17(21(32)18-25(39-4)14(37-2)7-15(38-3)26(18)42-12)13(6-10)43-28-24(35)22(33)20(31)16(44-28)9-41-27-23(34)19(30)11(29)8-40-27/h5-7,11,16,19-20,22-24,27-31,33-35H,8-9H2,1-4H3/t11-,16-,19+,20-,22+,23-,24-,27+,28-/m1/s1
Isomeric Smiles
COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)C5=C(O2)C(=CC(=C5OC)OC)OC
Cas Id
Ob Score
Mol Logp
-1.3774
Num H Donors
6
Num H Acceptors
16
Num Rotatable Bonds
9
Drug Likeness
0.1510
Polar Surface Area
222.0000
Molecular Volume
Alogp

Names

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

Name
2,3,4,7,-Tetramethoxyxanthone-1-O-Beta-D-Xylopyranosyl-(1-6)-Beta-D-Glucopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3,4,7,-Tetramethoxyxanthone-1-O-Beta-D-Xylopyranosyl-(1-6)-Beta-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3,4,7,-Tetramethoxyxanthone-1-O-beta-D-xylopyranosyl-(1-6)-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3,4,7,-tetramethoxyxanthone-1-o-beta-d-xylopyranosyl-(1-6)-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3,4,7,-tetramethoxyxanthone-1-o-beta-d-xylopyranosyl-(1-6)-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,3,4,7,-tetramethoxyxanthone-1-o-beta-d-xylopyranosyl-(1-6)-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
CHEMBL2409391
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2409391
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2,3,4,7,-Tetramethoxyxanthone-1-O-Beta-D-Xylopyranosyl-(1-6)-Beta-D-GlucopyranosideCHEMBL2409391

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003864HBIN003865
Npass
NPC52353
Tcmid
2117532048
Sym Map
SMIT19501
Pub Chem
71745141
Tcmbank
TCMBANKIN038033
Etcm Ingredient
2,3,4,7,-Tetramethoxyxanthone-1-O-beta-D-xylopyranosyl-(1-6)-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-99AFDC8B44AA

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C28H34O16/c1-36-10-5-12-17(21(32)18-25(39-4)14(37-2)7-15(38-3)26(18)42-12)13(6-10)43-28-24(35)22(33)20(31)16(44-28)9-41-27-23(34)19(30)11(29)8-40-27/h5-7,11,16,19-20,22-24,27-31,33-35H,8-9H2,1-4H3/t11-,16-,19+,20-,22+,23-,24-,27+,28-/m1/s1
Mol Wt
626.5640000000002
Smiles
COC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3OC)OC)OC)OC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O
Mol Log P
-1.377399999999998
Version
v1,v2
In Ch Ikey
QASNJCYTCGCWBR-OMIZXETASA-N
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/8334.mol2
Reference
328
Num Hdonors
6
Drug Likeness
0.151
Num Hacceptors
16
Isomeric Smiles
COC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)C(=O)C5=C(O2)C(=CC(=C5OC)OC)OC
Canonical Smiles
COC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)C(=O)C5=C(O2)C(=CC(=C5OC)OC)OC
Molecular Weight
626.180
Molecular Formula
C28H34O16
Molecular Formula
C28H34O16
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.151