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
- 21973
- Core Entity Id
- 27609
- Source Entity Count
- 1
- Preferred Name
- Icariside b1
- Name En
- Pubchem Id
- 15628136
- Smiles Canonical
- CC(=O)C=C=C1C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C
- Molecular Formula
- C19H30O8
- Molecular Weight
- 386.4410
- Inchikey
- OSUSRWMGHUUXBY-YARXSPMZSA-N
- Inchi
- InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17+,19+/m0/s1
- Isomeric Smiles
- CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O
- Cas Id
- 109062-00-2
- Ob Score
- Mol Logp
- -0.5870
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Icariside B1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Icariside B1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Icariside b1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Icariside b1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
华南吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA NAN WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
South China Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
109062-00-2
Role
alias
Source
HERB_v2
Preferred
No
Name
109062-00-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761857
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761857
Role
alias
Source
HERB_v2
Preferred
No
Name
Asicariside b1
Role
alias
Source
HERB_v2
Preferred
No
Name
Asicariside b1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0139921
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0139921
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54229
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-54229
Role
alias
Source
HERB_v2
Preferred
No
Name
F92825
Role
alias
Source
itcmdb_public
Preferred
No
Name
F92825
Role
alias
Source
HERB_v2
Preferred
No
Name
Grasshopper ketone glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Grasshopper ketone glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8083
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8083
Role
alias
Source
HERB_v2
Preferred
No
Name
Glochidionionoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glochidionionoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
austroside b
Role
alias
Source
TCMBank
Preferred
No
Name
icariside b1
Role
alias
Source
TCMBank
Preferred
No
Name
staphylionoside d
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
华南吴茱萸HUA NAN WU ZHU YUSouth China Evodia109062-00-2AKOS040761857Asicariside b1CS-0139921DA-54229F92825Grasshopper ketone glucosideHY-N8083Glochidionionoside daustroside bstaphylionoside d
Cross References
Trusted external identifiers retained for this final record.
Cas
109062-00-2
Herb
HBIN029937HBIN017385HBIN027981HBIN044713
Npass
NPC55969NPC236353
Tcmid
109422025120238567
Tcm Id
3494
Pub Chem
1562813611101100
Tcmbank
TCMBANKIN038890TCMBANKIN037634TCMBANKIN058912
Etcm Ingredient
Icariside B1
Itcmdb Generated
ITX-INGREDIENT-B20B56C82A61ITX-INGREDIENT-F85BC85FEFA1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(8-19(13,4)25)26-17-16(24)15(23)14(22)12(9-20)27-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17+,19+/m0/s1
Mol Wt
386.4410000000001
Cas Id
109062-00-2
Smiles
CC(=O)C=C=C1C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C
Mol Log P
-0.5869999999999997
In Ch Ikey
OSUSRWMGHUUXBY-YARXSPMZSA-N
Tcm Name
华南吴茱萸
Tcm Name2
HUA NAN WU ZHU YU
Mol2 Path
/TCM_database/2007_3d_all/10943.mol2
Reference
4821, 5052
Num Hdonors
5
Tcm Name En
South China Evodia
Drug Likeness
0.32
Num Hacceptors
8
Isomeric Smiles
CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O
Canonical Smiles
CC(=O)C=C=C1C(CC(CC1(C)O)OC2C(C(C(C(O2)CO)O)O)O)(C)C
Herb Alias Names
109062-00-2Asicariside b1Grasshopper ketone glucosideHY-N8083AKOS040761857DA-54229CS-0139921F92825
Molecular Weight
386.190
Molecular Weight
386.4 g/mol
Molecular Formula
C19H30O8
Molecular Formula
C19H30O8
Molecular Formula
C19H30O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.122
Quantitative Estimate Of Drug Likeness（Qed）
0.320