Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Reference: 1Target: 10Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33870
- Core Entity Id
- 40845
- Source Entity Count
- 1
- Preferred Name
- Stauntoside b
- Name En
- Pubchem Id
- 101010462
- Smiles Canonical
- CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C6CC=C7C8CC(OC(=O)C6CC=C5C4)OC8(OC7=O)C)C)C)C)OC)O
- Molecular Formula
- C40H58O15
- Molecular Weight
- 778.8890
- Inchikey
- LLMKHWMZTMSENL-GRWKKFABSA-N
- Inchi
- InChI=1S/C40H58O15/c1-18-34(43)29(46-6)17-32(47-18)52-36-20(3)49-31(16-28(36)42)51-35-19(2)48-30(15-27(35)41)50-22-11-12-39(4)21(13-22)7-8-23-25(39)10-9-24-26-14-33(53-37(23)44)54-40(26,5)55-38(24)45/h7,9,18-20,22-23,25-36,41-43H,8,10-17H2,1-6H3/b24-9+/t18-,19+,20+,22-,23+,25-,26-,27+,28-,29+,30-,31-,32+,33?,34-,35+,36+,39-,40?/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]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3O)O[C@H]4CC[C@@]5([C@H]6C/C=C/7\[C@@H]8CC(OC(=O)[C@@H]6CC=C5C4)OC8(OC7=O)C)C)C)C)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9060
- Num H Donors
- 3
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Stauntoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Stauntoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Stauntoside b
Role
preferred
Source
itcmdb_public
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
HBIN044724
Npass
NPC161374
Tcmid
20261
Pub Chem
101010462
Tcmbank
TCMBANKIN036891
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H58O15/c1-18-34(43)29(46-6)17-32(47-18)52-36-20(3)49-31(16-28(36)42)51-35-19(2)48-30(15-27(35)41)50-22-11-12-39(4)21(13-22)7-8-23-25(39)10-9-24-26-14-33(53-37(23)44)54-40(26,5)55-38(24)45/h7,9,18-20,22-23,25-36,41-43H,8,10-17H2,1-6H3/b24-9+/t18-,19+,20+,22-,23+,25-,26-,27+,28-,29+,30-,31-,32+,33?,34-,35+,36+,39-,40?/m0/s1
Mol Wt
778.8890000000001
Mol Log P
2.906000000000002
In Ch Ikey
LLMKHWMZTMSENL-GRWKKFABSA-N
Tcm Name
柳叶白前
Tcm Name2
LIU YE BAI QIAN
Mol2 Path
/TCM_database/2007_3d_all/20277.mol2
Reference
2395
Num Hdonors
3
Tcm Name En
Willowleaf Swallowwort
Drug Likeness
0.253
Num Hacceptors
15
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]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3O)O[C@H]4CC[C@@]5([C@H]6C/C=C/7\[C@@H]8CC(OC(=O)[C@@H]6CC=C5C4)OC8(OC7=O)C)C)C)C)OC)O
Canonical Smiles
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C6CC=C7C8CC(OC(=O)C6CC=C5C4)OC8(OC7=O)C)C)C)C)OC)O
Molecular Weight
778.9 g/mol
Molecular Formula
C40H58O15
Num Rotatable Bonds
7