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: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37267
- Core Entity Id
- 44629
- Source Entity Count
- 1
- Preferred Name
- Zizyphus saponin i
- Name En
- Pubchem Id
- 11968324
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
- Molecular Formula
- C47H76O17
- Molecular Weight
- 913.1080
- Inchikey
- WLTXBTSNYDYARD-LQZJCBELSA-N
- Inchi
- InChI=1S/C47H76O17/c1-21(2)15-23-16-45(8,56)38-24-9-10-28-43(6)13-12-29(42(4,5)27(43)11-14-44(28,7)46(24)19-47(38,64-23)58-20-46)61-41-37(63-39-34(54)32(52)30(50)22(3)59-39)36(25(49)18-57-41)62-40-35(55)33(53)31(51)26(17-48)60-40/h15,22-41,48-56H,9-14,16-20H2,1-8H3/t22-,23?,24?,25+,26+,27?,28?,29?,30-,31+,32+,33-,34+,35+,36+,37+,38?,39-,40-,41-,43?,44?,45?,46?,47?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](CO[C@H]2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- 21.4398
- Mol Logp
- 0.9943
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zizyphus Saponin I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zizyphus saponin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zizyphus saponin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zizyphus saponin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zizyphussaponin I
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
Aliases
Additional names normalized into the restored final schema.
Zizyphussaponin I大枣DA ZAOChinese Date
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN049025
Tcmid
2300032263
Tcmsp
MOL012964
Sym Map
SMIT13676SMIT18289
Pub Chem
11968324
Tcmbank
TCMBANKIN026464
Etcm Ingredient
Zizyphus saponin I
Itcmdb Generated
ITX-INGREDIENT-73F5C2DFFDC3ITX-INGREDIENT-CAE99CEEDAB0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C47H76O17/c1-21(2)15-23-16-45(8,56)38-24-9-10-28-43(6)13-12-29(42(4,5)27(43)11-14-44(28,7)46(24)19-47(38,64-23)58-20-46)61-41-37(63-39-34(54)32(52)30(50)22(3)59-39)36(25(49)18-57-41)62-40-35(55)33(53)31(51)26(17-48)60-40/h15,22-41,48-56H,9-14,16-20H2,1-8H3/t22-,23?,24?,25+,26+,27?,28?,29?,30-,31+,32+,33-,34+,35+,36+,37+,38?,39-,40-,41-,43?,44?,45?,46?,47?/m0/s1
Mol Wt
913.1080000000007
Mol Log P
0.9943000000000066
Version
v1,v2
In Ch Ikey
WLTXBTSNYDYARD-LQZJCBELSA-N
Ob Score
21.4397639721.44
Suppress
0
Tcm Name
大枣
Tcm Name2
DA ZAO
Mol2 Path
/TCM_database/2007_3d_all/23016.mol2
Reference
2, 970, 992
Num Hdonors
9
Tcm Name En
Chinese Date
Drug Likeness
0.122
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H](CO[C@H]2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
Molecule Weight
913.23
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)O
Molecular Weight
912.510
Molecular Formula
C47H76O17
Molecular Formula
C47H76O17
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.454
Quantitative Estimate Of Drug Likeness（Qed）
0.122