Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33723
- Core Entity Id
- 40680
- Source Entity Count
- 1
- Preferred Name
- Spionoside b
- Name En
- Pubchem Id
- 46881259
- Smiles Canonical
- CC(C=CC1(C2(CC(=O)CC1(OC2)C)C)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C19H30O9
- Molecular Weight
- 402.4400
- Inchikey
- AQDQRSAVDNFBEA-YPVHWGLSSA-N
- Inchi
- InChI=1S/C19H30O9/c1-10(27-16-15(24)14(23)13(22)12(8-20)28-16)4-5-19(25)17(2)6-11(21)7-18(19,3)26-9-17/h4-5,10,12-16,20,22-25H,6-9H2,1-3H3/b5-4+/t10-,12+,13+,14-,15+,16+,17-,18-,19-/m0/s1
- Isomeric Smiles
- C[C@@H](/C=C/[C@@]1([C@]2(CC(=O)C[C@@]1(OC2)C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3632
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spionoside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spionoside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spionoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spionoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
老鼠瓜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LAO SHU GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Caper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL1088198
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1088198
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
老鼠瓜LAO SHU GUACommon CaperCHEMBL1088198
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044530
Tcmid
20158
Pub Chem
4688125975536016
Tcmbank
TCMBANKIN037582
Etcm Ingredient
Spionoside B
Itcmdb Generated
ITX-INGREDIENT-78E439A417B7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O9/c1-10(27-16-15(24)14(23)13(22)12(8-20)28-16)4-5-19(25)17(2)6-11(21)7-18(19,3)26-9-17/h4-5,10,12-16,20,22-25H,6-9H2,1-3H3/b5-4+/t10-,12+,13+,14-,15+,16+,17-,18-,19-/m0/s1
Mol Wt
402.4400000000001
Mol Log P
-1.363199999999999
In Ch Ikey
AQDQRSAVDNFBEA-YPVHWGLSSA-N
Tcm Name
老鼠瓜
Tcm Name2
LAO SHU GUA
Mol2 Path
/TCM_database/2007_3d_all/20174.mol2
Reference
1998
Num Hdonors
5
Tcm Name En
Common Caper
Drug Likeness
0.352
Num Hacceptors
9
Isomeric Smiles
C[C@@H](/C=C/[C@@]1([C@]2(CC(=O)C[C@@]1(OC2)C)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
CC(C=CC1(C2(CC(=O)CC1(OC2)C)C)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
CHEMBL1088198
Molecular Weight
402.190
Molecular Weight
402.4 g/mol
Molecular Formula
C19H30O9
Molecular Formula
C19H30O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.947
Quantitative Estimate Of Drug Likeness（Qed）
0.352