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
- 37262
- Core Entity Id
- 44623
- Source Entity Count
- 1
- Preferred Name
- Zizybeoside ii
- Name En
- Pubchem Id
- 11968322
- Smiles Canonical
- C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C25H38O16
- Molecular Weight
- 594.5630
- Inchikey
- BEDWWZCYHCGAKV-GLYPXOCNSA-N
- Inchi
- InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- 81417-79-0
- Ob Score
- 22.8307
- Mol Logp
- -5.3485
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zizybeoside Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zizybeoside ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zizybeoside ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
zizybeoside II
Role
preferred
Source
TCMBank
Preferred
Yes
Name
zizybeoside II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
81417-79-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
81417-79-0
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701317340
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701317340
Role
alias
Source
HERB_v2
Preferred
No
Name
zizybeoside ii
Role
alias
Source
TCMBank
Preferred
No
Name
无刺枣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU CI ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spineless Common jujube
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
81417-79-0DTXSID701317340无刺枣WU CI ZAOSpineless Common jujube
Cross References
Trusted external identifiers retained for this final record.
Cas
81417-79-0
Herb
HBIN049019
Npass
NPC90867
Tcmid
22996
Tcmsp
MOL012963
Sym Map
SMIT13675
Pub Chem
1196832246173942
Tcmbank
TCMBANKIN026080TCMBANKIN057625
Etcm Ingredient
zizybeoside II
Itcmdb Generated
ITX-INGREDIENT-3700F8F3C5BFITX-INGREDIENT-86F9599910DF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H38O16/c26-6-11-14(29)17(32)19(34)23(37-11)40-21-16(31)13(8-28)39-25(36-9-10-4-2-1-3-5-10)22(21)41-24-20(35)18(33)15(30)12(7-27)38-24/h1-5,11-35H,6-9H2/t11-,12-,13-,14-,15-,16-,17+,18+,19-,20-,21+,22-,23+,24+,25-/m1/s1
Mol Wt
594.5630000000003
Cas Id
81417-79-0
Smiles
C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Mol Log P
-5.348499999999988
Version
v1,v2
In Ch Ikey
BEDWWZCYHCGAKV-GLYPXOCNSA-N
Ob Score
22.8307406222.83074122.831
Suppress
0
Tcm Name
无刺枣
Tcm Name2
WU CI ZAO
Mol2 Path
/TCM_database/2003_3d_all/9116.mol2
Reference
2
Num Hdonors
10
Tcm Name En
Spineless Common jujube
Drug Likeness
0.121
Num Hacceptors
16
Isomeric Smiles
C1=CC=C(C=C1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecule Weight
594.63
Canonical Smiles
C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
81417-79-0DTXSID701317340
Molecular Weight
594.220
Molecular Weight
594.56
Molecular Formula
C25H38O16
Molecular Formula
C25H38O16
Molecular Formula
C25H38O16
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.121