Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36731
- Core Entity Id
- 44023
- Source Entity Count
- 1
- Preferred Name
- Wilfosidec1g
- Name En
- Pubchem Id
- 76333203
- Smiles Canonical
- CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)OC)OC
- Molecular Formula
- C62H100O24
- Molecular Weight
- 1229.4580
- Inchikey
- SVKCWFDZGPCWRM-OIWFFBMYSA-N
- Inchi
- InChI=1S/C62H100O24/c1-29(2)30(3)21-45(65)82-44-27-43-58(9)17-16-37(22-36(58)15-18-61(43,70)62(71)20-19-60(69,35(8)64)59(44,62)10)80-46-23-38(72-11)53(31(4)76-46)83-47-24-39(73-12)54(32(5)77-47)84-48-25-40(74-13)55(33(6)78-48)85-49-26-41(75-14)56(34(7)79-49)86-57-52(68)51(67)50(66)42(28-63)81-57/h15,21,29,31-34,37-44,46-57,63,66-71H,16-20,22-28H2,1-14H3/b30-21+/t31-,32+,33-,34+,37+,38+,39+,40+,41-,42-,43-,44-,46+,47+,48+,49+,50-,51+,52-,53-,54-,55-,56+,57+,58+,59-,60+,61+,62-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9486
- Num H Donors
- 7
- Num H Acceptors
- 24
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.0560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
WilfosideC1G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
WilfosideC1G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Wilfosidec1g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wilfosidec1g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
隔山消
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GE SHAN XIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wilford Swallowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL2228800
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2228800
Role
alias
Source
itcmdb_public
Preferred
No
Name
WILFOSIDE C1G
Role
alias
Source
itcmdb_public
Preferred
No
Name
WILFOSIDE C1G
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
隔山消GE SHAN XIAOWilford SwallowwortCHEMBL2228800WILFOSIDE C1G
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048283
Tcmid
22675
Pub Chem
76333203
Tcmbank
TCMBANKIN047066
Etcm Ingredient
WilfosideC1G
Itcmdb Generated
ITX-INGREDIENT-46411A5590A4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C62H100O24/c1-29(2)30(3)21-45(65)82-44-27-43-58(9)17-16-37(22-36(58)15-18-61(43,70)62(71)20-19-60(69,35(8)64)59(44,62)10)80-46-23-38(72-11)53(31(4)76-46)83-47-24-39(73-12)54(32(5)77-47)84-48-25-40(74-13)55(33(6)78-48)85-49-26-41(75-14)56(34(7)79-49)86-57-52(68)51(67)50(66)42(28-63)81-57/h15,21,29,31-34,37-44,46-57,63,66-71H,16-20,22-28H2,1-14H3/b30-21+/t31-,32+,33-,34+,37+,38+,39+,40+,41-,42-,43-,44-,46+,47+,48+,49+,50-,51+,52-,53-,54-,55-,56+,57+,58+,59-,60+,61+,62-/m1/s1
Mol Wt
1229.458
Mol Log P
2.948600000000015
In Ch Ikey
SVKCWFDZGPCWRM-OIWFFBMYSA-N
Tcm Name
隔山消
Tcm Name2
GE SHAN XIAO
Mol2 Path
/TCM_database/2007_3d_all/22691.mol2
Reference
660
Num Hdonors
7
Tcm Name En
Wilford Swallowwort
Drug Likeness
0.056
Num Hacceptors
24
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)OC)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)OC)OC
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C4CC(C5(C(CCC5(C4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)C=C(C)C(C)C)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)OC)OC
Herb Alias Names
WILFOSIDE C1GCHEMBL2228800
Molecular Weight
1228.660
Molecular Weight
1229.4 g/mol
Molecular Formula
C62H100O24
Molecular Formula
C62H100O24
Num Rotatable Bonds
19
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.056