Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 2Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23307
- Core Entity Id
- 29090
- Source Entity Count
- 1
- Preferred Name
- Jujubasaponin iv
- Name En
- Pubchem Id
- 73204032
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(C(OC78CC6(C5(CCC4C3(C)C)C)CO8)CC=C(C)C)(C)O)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
- Molecular Formula
- C48H78O18
- Molecular Weight
- 943.1340
- Inchikey
- WBZFXTIEMCPGMN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10-20H2,1-8H3
- Isomeric Smiles
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(C(OC78CC6(C5(CCC4C3(C)C)C)CO8)CC=C(C)C)(C)O)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
- Cas Id
- 146445-93-4
- Ob Score
- 10.1277
- Mol Logp
- 0.3552
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1050
- Polar Surface Area
- 276.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Jujubasaponin Iv_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Jujubasaponin IV
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jujubasaponin IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jujubasaponin Iv
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jujubasaponin Iv_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jujubasaponin iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jujubasaponin iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jujubasaponin iv_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jujubasaponin iv_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
jujubasaponin IV_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
大枣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Date
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
146445-93-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
146445-93-4
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101316699
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101316699
Role
alias
Source
HERB_v2
Preferred
No
Name
Jujubasaponin V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jujubasaponin v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
jujubasaponin v
Role
alias
Source
TCMBank
Preferred
No
Name
jujubasaponin iv
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Jujubasaponin Iv_Qt大枣DA ZAOChinese Date146445-93-4DTXSID101316699Jujubasaponin V
Cross References
Trusted external identifiers retained for this final record.
Cas
146445-93-4
Herb
HBIN031586HBIN031587HBIN031588
Npass
NPC113665NPC226840
Tcmid
1190111902
Tcmsp
MOL012958MOL012959MOL012985
Sym Map
SMIT13673SMIT13674SMIT16124SMIT13694SMIT16125
Pub Chem
73204032101635353101635352
Tcmbank
TCMBANKIN022702TCMBANKIN035234TCMBANKIN005873TCMBANKIN046762
Etcm Ingredient
Jujubasaponin IVJujubasaponin V
Itcmdb Generated
ITX-INGREDIENT-A01C0A26B838ITX-INGREDIENT-D379CC9808C7ITX-INGREDIENT-FA8DCC0E84DC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C48H78O18/c1-21(2)9-12-29-46(8,58)39-23-10-11-27-44(6)15-14-28(43(4,5)26(44)13-16-45(27,7)47(23)19-48(39,66-29)59-20-47)63-42-38(65-40-35(56)33(54)30(51)22(3)60-40)37(32(53)25(18-50)62-42)64-41-36(57)34(55)31(52)24(17-49)61-41/h9,22-42,49-58H,10-20H2,1-8H3
Mol Wt
943.1340000000007
Cas Id
146445-93-4
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(C(OC78CC6(C5(CCC4C3(C)C)C)CO8)CC=C(C)C)(C)O)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
Mol Log P
0.3552000000000058
Version
v1,v2
In Ch Ikey
WBZFXTIEMCPGMN-UHFFFAOYSA-N
Ob Score
10.1276806810.12768110.12815.2566786915.257
Suppress
01
Tcm Name
大枣
Tcm Name2
DA ZAO
Mol2 Path
/TCM_database/2003_3d_all/4618.mol2
Reference
970
Num Hdonors
10
Tcm Name En
Chinese Date
Drug Likeness
0.105
Num Hacceptors
18
Isomeric Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(C(OC78CC6(C5(CCC4C3(C)C)C)CO8)CC=C(C)C)(C)O)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
Molecule Weight
472.78943.26
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(C(OC78CC6(C5(CCC4C3(C)C)C)CO8)CC=C(C)C)(C)O)C)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
Herb Alias Names
DTXSID101316699146445-93-4
Molecular Weight
942.520
Molecular Weight
943.12
Molecule Formula
C48H78O18
Molecular Formula
C48H78O18
Molecular Formula
C48H78O18
Molecular Formula
C48H78O18
Num Rotatable Bonds
10
Link Ingredient Id
13673.0
Fda Maximum Daily Dose (Fdamdd)
0.062
Quantitative Estimate Of Drug Likeness（Qed）
0.105