ITCMDBv1
IngredientID 36645

Wallichoside

C20H28O8

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Relationship Network

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36645
Core Entity Id
43927
Source Entity Count
1
Preferred Name
Wallichoside
Name En
Pubchem Id
23260007
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])(C([H])([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H ])[C@@]5([H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O6
Molecular Formula
C20H28O8
Molecular Weight
396.4360
Inchikey
GTPYMQNYDRMGEN-ZBVSVKGWSA-N
Inchi
InChI=1S/C20H28O8/c1-8-6-12-14(9(2)11(8)4-5-21)15(23)10(3)19(12)28-20-18(26)17(25)16(24)13(7-22)27-20/h6,10,13,16-22,24-26H,4-5,7H2,1-3H3/t10-,13-,16-,17+,18-,19+,20+/m1/s1
Isomeric Smiles
C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score
Mol Logp
-0.4718
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.4510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Wallichoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wallichoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Wallichoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Wallichoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
清明花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QING MING HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Easter Heraldtrumpet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL4069882
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4069882
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0138955
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0138955
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8008
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8008
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

清明花QING MING HUAEaster HeraldtrumpetCHEMBL4069882CS-0138955HY-N8008

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048189
Npass
NPC286629
Tcmid
22613
Tcm Id
128
Pub Chem
23260007
Tcmbank
TCMBANKIN050708
Etcm Ingredient
Wallichoside
Itcmdb Generated
ITX-INGREDIENT-4840C3F134B3ITX-INGREDIENT-49343525EC3A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H28O8/c1-8-6-12-14(9(2)11(8)4-5-21)15(23)10(3)19(12)28-20-18(26)17(25)16(24)13(7-22)27-20/h6,10,13,16-22,24-26H,4-5,7H2,1-3H3/t10-,13-,16-,17+,18-,19+,20+/m1/s1
Mol Wt
396.436
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])(C([H])([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H ])[C@@]5([H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O6
Mol Log P
-0.4717599999999997
In Ch Ikey
GTPYMQNYDRMGEN-ZBVSVKGWSA-N
Tcm Name
清明花
Tcm Name2
QING MING HUA
Mol2 Path
/TCM_database/2003_3d_all/8945.mol2
Reference
6, 658
Num Hdonors
5
Tcm Name En
Easter Heraldtrumpet
Drug Likeness
0.451
Num Hacceptors
8
Isomeric Smiles
C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CCO)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)C)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
CHEMBL4069882HY-N8008CS-0138955
Molecular Weight
518.320
Molecular Formula
C30H46O7
Molecular Formula
C30H46O7
Molecular Formula
C20H28O8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.948
Quantitative Estimate Of Drug Likeness（Qed）
0.476