Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33204
- Core Entity Id
- 40100
- Source Entity Count
- 1
- Preferred Name
- Shakuchirin
- Name En
- Pubchem Id
- 5321279
- Smiles Canonical
- c1(O[H])c([H])c([H])c(\C([H])=C([H])\[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c3c(OC([H])([H])[H])c(O[H])c([H])c([H])c3\C([H])=C([H])/C(=O)O[H ])c([H])c1[H]
- Molecular Formula
- C25H28O11
- Molecular Weight
- 504.4880
- Inchikey
- VHLRCBWDSVRKOW-MQAUJKLHSA-N
- Inchi
- InChI=1S/C25H28O11/c1-34-24-16(28)9-5-14(6-11-19(29)30)20(24)17(10-4-13-2-7-15(27)8-3-13)35-25-23(33)22(32)21(31)18(12-26)36-25/h2-11,17-18,21-23,25-28,31-33H,12H2,1H3,(H,29,30)/b10-4+,11-6-/t17?,18-,21-,22+,23-,25-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1C(/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=C\C(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.7752
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2390
- Polar Surface Area
- 186.0000
- Molecular Volume
- 323.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Shakuchirin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shakuchirin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
shakuchirin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
shakuchirin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金荞麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Fagopyrum dibotrys
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
金荞麦Fagopyrum dibotrys2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043863
Npass
NPC9483
Tcmid
19779
Tcm Id
999
Pub Chem
5321279
Tcmbank
TCMBANKIN045728
Etcm Ingredient
shakuchirin
Itcmdb Generated
ITX-INGREDIENT-8437CFB4952D
Attributes
Merged source attributes and domain-specific metadata.
Alog P
1
In Ch I
InChI=1S/C25H28O11/c1-34-24-16(28)9-5-14(6-11-19(29)30)20(24)17(10-4-13-2-7-15(27)8-3-13)35-25-23(33)22(32)21(31)18(12-26)36-25/h2-11,17-18,21-23,25-28,31-33H,12H2,1H3,(H,29,30)/b10-4+,11-6-/t17?,18-,21-,22+,23-,25-/m1/s1
Mol Wt
504.4880000000002
Smiles
c1(O[H])c([H])c([H])c(\C([H])=C([H])\[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c3c(OC([H])([H])[H])c(O[H])c([H])c([H])c3\C([H])=C([H])/C(=O)O[H
])c([H])c1[H]
37 Flag
37
C Count
25
Mol Log P
0.7751999999999997
N Count
0
O Count
11
P Count
0
S Count
0
In Ch Ikey
VHLRCBWDSVRKOW-MQAUJKLHSA-N
Tcm Name
金荞麦
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金荞麦/structure/shakuchirin.mol2
Num Hdonors
7
Tcm Name En
Fagopyrum dibotrys
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
7
Drug Likeness
0.239
Num Hacceptors
10
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
COC1=C(C=CC(=C1C(/C=C/C2=CC=C(C=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=C\C(=O)O)O
Num H Acceptors
11
Canonical Smiles
COC1=C(C=CC(=C1C(C=CC2=CC=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C=CC(=O)O)O
Molecular Weight
504.160
Molecular Volume
323
Molecular Weight
504
Molecular Formula
C25H28O11
Molecular Formula
C25H28O11
Molecular Formula
C25H28O11
Num Rotatable Bonds
9
Num Rotatable Bonds
9
Molecular Polar Surface Area
186
Fda Maximum Daily Dose (Fdamdd)
0.039
Quantitative Estimate Of Drug Likeness（Qed）
0.234