Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14198
- Core Entity Id
- 18950
- Source Entity Count
- 1
- Preferred Name
- Cheiranthoside viii
- Name En
- Pubchem Id
- 102082209
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C35H52O15
- Molecular Weight
- 712.7860
- Inchikey
- CAYUJEAJKPLCAV-WJGNEJDVSA-N
- Inchi
- InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18-,19+,20-,21+,22+,24+,25-,26-,27+,28-,29+,30+,31-,32+,33-,34-,35-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.4258
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.0860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cheiranthoside VIII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cheiranthoside VIII
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cheiranthoside viii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cheiranthoside viii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
桂竹糖芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUI ZHU TANG JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Treacle Erysimum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桂竹糖芥GUI ZHU TANG JIETreacle Erysimum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020264
Tcmid
3495
Tcm Id
10312103132215922160
Pub Chem
102082209
Tcmbank
TCMBANKIN011559TCMBANKIN060258
Etcm Ingredient
Cheiranthoside VIII
Itcmdb Generated
ITX-INGREDIENT-5431499C6F3EITX-INGREDIENT-C3D6450B6CC4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18-,19+,20-,21+,22+,24+,25-,26-,27+,28-,29+,30+,31-,32+,33-,34-,35-/m0/s1
Mol Wt
712.7860000000007
Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O
Mol Log P
-1.425799999999995
In Ch Ikey
CAYUJEAJKPLCAV-WJGNEJDVSA-N
Tcm Name
桂竹糖芥
Tcm Name2
GUI ZHU TANG JIE
Mol2 Path
/TCM_database/2007_3d_all/03495.mol2
Reference
4209
Num Hdonors
8
Tcm Name En
Treacle Erysimum
Drug Likeness
0.086
Num Hacceptors
15
Isomeric Smiles
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O
Molecular Weight
712.330
Molecular Weight
712.8 g/mol
Molecular Formula
C35H52O15
Molecular Formula
C35H52O15
Molecular Formula
C35H52O15
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.128