Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21183
- Core Entity Id
- 26731
- Source Entity Count
- 1
- Preferred Name
- Helveticosol
- Name En
- Pubchem Id
- 10369931
- Smiles Canonical
- [C@@]12(C([H])([H])O[H])[C@@](O[H])(C([H])([H])[C@@]([H])(O[C@@]3([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O3)C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]2( [H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])(C5=C([H])C(=O)OC5([H])[H])C([H])([H])C6([H])[H])[C@@]46O[H]
- Molecular Formula
- C29H44O9
- Molecular Weight
- 536.6620
- Inchikey
- KISYRRMFQYIIFQ-YBUIGGMOSA-N
- Inchi
- InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3/t16-,18+,19-,20+,21?,22+,24+,25-,26-,27+,28+,29+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5726
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2670
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Helveticosol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Helveticosol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Helveticosol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Helveticosol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
桂竹糖芥; 美洲橡胶树; 抗疲读毛选花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUI ZHU TANG JIE; Castilla elastica; KANG PI DU MAO XUAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Treacle Erysimum; Kombe Strophanthus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
桂竹糖芥; 美洲橡胶树; 抗疲读毛选花GUI ZHU TANG JIE; Castilla elastica; KANG PI DU MAO XUAN HUATreacle Erysimum; Kombe Strophanthus*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028988
Npass
NPC139489
Tcmid
9335
Pub Chem
10369931
Tcmbank
TCMBANKIN052856
Etcm Ingredient
Helveticosol
Itcmdb Generated
ITX-INGREDIENT-65C867BA53DEITX-INGREDIENT-E6AC768910B8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3/t16-,18+,19-,20+,21?,22+,24+,25-,26-,27+,28+,29+/m1/s1
Mol Wt
536.6620000000005
Smiles
[C@@]12(C([H])([H])O[H])[C@@](O[H])(C([H])([H])[C@@]([H])(O[C@@]3([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O3)C([H])([H])C1([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]2(
[H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])(C5=C([H])C(=O)OC5([H])[H])C([H])([H])C6([H])[H])[C@@]46O[H]
Mol Log P
1.5726
In Ch Ikey
KISYRRMFQYIIFQ-YBUIGGMOSA-N
Tcm Name
桂竹糖芥; 美洲橡胶树; 抗疲读毛选花
Tcm Name2
GUI ZHU TANG JIE; Castilla elastica; KANG PI DU MAO XUAN HUA
Mol2 Path
/TCM_database/2003_3d_all/3762.mol2
Reference
6, 1521
Num Hdonors
5
Tcm Name En
Treacle Erysimum; Kombe Strophanthus*
Drug Likeness
0.267
Num Hacceptors
9
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O
Molecular Weight
536.300
Molecular Formula
C29H44O9
Molecular Formula
C29H44O9
Molecular Formula
C29H44O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.980
Quantitative Estimate Of Drug Likeness（Qed）
0.319