Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14802
- Core Entity Id
- 19617
- Source Entity Count
- 1
- Preferred Name
- Ciwujianoside c3
- Name En
- Pubchem Id
- 21626481
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)CO)O)O)O
- Molecular Formula
- C53H86O21
- Molecular Weight
- 1059.2500
- Inchikey
- XPZZGRWYXQODIS-SEHMIGTGSA-N
- Inchi
- InChI=1S/C53H86O21/c1-23-32(56)35(59)39(63)45(69-23)73-42-27(20-54)70-43(41(65)37(42)61)68-22-28-34(58)36(60)40(64)46(71-28)74-47(66)53-17-15-48(2,3)19-25(53)24-9-10-30-50(6)13-12-31(72-44-38(62)33(57)26(55)21-67-44)49(4,5)29(50)11-14-52(30,8)51(24,7)16-18-53/h9,23,25-46,54-65H,10-22H2,1-8H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,50-,51+,52+,53-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3686
- Num H Donors
- 12
- Num H Acceptors
- 21
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ciwujianoside c3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ciwujianoside c3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ciwujianoside C3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ciwujianoside C3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
114906-74-0
Role
alias
Source
HERB_v2
Preferred
No
Name
114906-74-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760772
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760772
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50322751
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50322751
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1171250
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1171250
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0032166
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0032166
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4134
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N4134
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-31907
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-31907
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anhuienoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anhuienoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL2391933
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
114906-74-0AKOS040760772BDBM50322751CHEMBL1171250CS-0032166HY-N4134MS-31907Anhuienoside dCHEMBL2391933
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021027HBIN016144
Npass
NPC174720NPC295823
Tcmid
395571254
Pub Chem
2162648171697453
Tcmbank
TCMBANKIN008990TCMBANKIN040266
Etcm Ingredient
ciwujianoside C3
Itcmdb Generated
ITX-INGREDIENT-59A47D245D7E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C53H86O21/c1-23-32(56)35(59)39(63)45(69-23)73-42-27(20-54)70-43(41(65)37(42)61)68-22-28-34(58)36(60)40(64)46(71-28)74-47(66)53-17-15-48(2,3)19-25(53)24-9-10-30-50(6)13-12-31(72-44-38(62)33(57)26(55)21-67-44)49(4,5)29(50)11-14-52(30,8)51(24,7)16-18-53/h9,23,25-46,54-65H,10-22H2,1-8H3/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41+,42+,43+,44-,45-,46-,50-,51+,52+,53-/m0/s1
Mol Wt
1059.25
Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Mol Log P
-0.3685999999999889
In Ch Ikey
XPZZGRWYXQODIS-SEHMIGTGSA-N
Mol2 Path
/TCM_database/2007_3d_all/01254.mol2
Reference
3529
Num Hdonors
12
Drug Likeness
0.075
Num Hacceptors
21
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Herb Alias Names
114906-74-0CHEMBL1171250HY-N4134BDBM50322751AKOS040760772MS-31907CS-0032166
Molecular Weight
1058.570
Molecular Weight
1059.2 g/mol
Molecular Formula
C53H86O21
Molecular Formula
C53H86O21
Molecular Formula
C53H86O21
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.070
Quantitative Estimate Of Drug Likeness（Qed）
0.075