ITCMDBv1
IngredientID 33869

Stauntoside a

C48H72O19

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33869
Core Entity Id
40844
Source Entity Count
1
Preferred Name
Stauntoside a
Name En
Pubchem Id
101010461
Smiles Canonical
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(C(C4OC)O)OC5CCC6(C7CC=C8C9CC(OC(=O)C7CC=C6C5)OC9(OC8=O)C)C)C)C)C)OC)O
Molecular Formula
C48H72O19
Molecular Weight
953.0850
Inchikey
QRNPWZWIZNRDKH-BDAPUIKMSA-N
Inchi
InChI=1S/C48H72O19/c1-21-38(50)32(54-7)19-35(57-21)63-41-23(3)59-36(20-33(41)55-8)62-40-22(2)58-34(18-31(40)49)64-42-24(4)60-46(39(51)43(42)56-9)61-26-14-15-47(5)25(16-26)10-11-27-29(47)13-12-28-30-17-37(65-44(27)52)66-48(30,6)67-45(28)53/h10,12,21-24,26-27,29-43,46,49-51H,11,13-20H2,1-9H3/b28-12+/t21-,22+,23-,24+,26-,27+,29-,30-,31-,32-,33+,34-,35-,36+,37?,38+,39+,40+,41-,42+,43+,46-,47-,48?/m0/s1
Isomeric Smiles
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4OC)O)O[C@H]5CC[C@@]6([C@H]7C/C=C/8\[C@@H]9CC(OC(=O)[C@@H]7CC=C6C5)OC9(OC8=O)C)C)C)C)C)OC)O
Cas Id
Ob Score
Mol Logp
3.0660
Num H Donors
3
Num H Acceptors
19
Num Rotatable Bonds
11
Drug Likeness
0.2000
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Stauntoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stauntoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Stauntoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
柳叶白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIU YE BAI QIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Willowleaf Swallowwort
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

柳叶白前LIU YE BAI QIANWillowleaf Swallowwort

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044723
Tcmid
20260
Pub Chem
101010461
Tcmbank
TCMBANKIN039255

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C48H72O19/c1-21-38(50)32(54-7)19-35(57-21)63-41-23(3)59-36(20-33(41)55-8)62-40-22(2)58-34(18-31(40)49)64-42-24(4)60-46(39(51)43(42)56-9)61-26-14-15-47(5)25(16-26)10-11-27-29(47)13-12-28-30-17-37(65-44(27)52)66-48(30,6)67-45(28)53/h10,12,21-24,26-27,29-43,46,49-51H,11,13-20H2,1-9H3/b28-12+/t21-,22+,23-,24+,26-,27+,29-,30-,31-,32-,33+,34-,35-,36+,37?,38+,39+,40+,41-,42+,43+,46-,47-,48?/m0/s1
Mol Wt
953.0849999999997
Mol Log P
3.06600000000001
In Ch Ikey
QRNPWZWIZNRDKH-BDAPUIKMSA-N
Tcm Name
柳叶白前
Tcm Name2
LIU YE BAI QIAN
Mol2 Path
/TCM_database/2007_3d_all/20276.mol2
Reference
2395
Num Hdonors
3
Tcm Name En
Willowleaf Swallowwort
Drug Likeness
0.2
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](O[C@@H](C[C@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4OC)O)O[C@H]5CC[C@@]6([C@H]7C/C=C/8\[C@@H]9CC(OC(=O)[C@@H]7CC=C6C5)OC9(OC8=O)C)C)C)C)C)OC)O
Canonical Smiles
CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4C(OC(C(C4OC)O)OC5CCC6(C7CC=C8C9CC(OC(=O)C7CC=C6C5)OC9(OC8=O)C)C)C)C)C)OC)O
Molecular Weight
953.1 g/mol
Molecular Formula
C48H72O19
Num Rotatable Bonds
11