Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2321
- Core Entity Id
- 5767
- Source Entity Count
- 1
- Preferred Name
- 2"-o-acetyl polygalacin d
- Name En
- Pubchem Id
- 163068709
- Smiles Canonical
- CC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](OC(=O)[C@]45CCC(C)(C)C[C@@H]4C4=CC[C@@H]6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)C[C@H]5O)OC[C@H](O)[C@@H]3O)O[C@H]2C)OC[C@@H](O)[C@@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O
- Molecular Formula
- C59H94O28
- Molecular Weight
- 1251.0000
- Inchikey
- BLDLETCKJSUSIS-IIJOOPRDSA-N
- Inchi
- InChI=1S/C59H94O28/c1-24-41(83-50-44(81-25(2)63)42(30(66)20-78-50)84-51-45(74)58(76,22-62)23-79-51)38(71)40(73)47(80-24)85-43-35(68)29(65)19-77-49(43)87-52(75)59-14-13-53(3,4)15-27(59)26-9-10-33-54(5)16-28(64)46(86-48-39(72)37(70)36(69)31(18-60)82-48)55(6,21-61)32(54)11-12-56(33,7)57(26,8)17-34(59)67/h9,24,27-51,60-62,64-74,76H,10-23H2,1-8H3/t24-,27+,28-,29-,30+,31+,32+,33+,34+,35-,36+,37-,38-,39+,40+,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51-,54-,55-,56+,57+,58+,59+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -3.0000
- Num H Donors
- 15
- Num H Acceptors
- 28
- Num Rotatable Bonds
- 16
- Drug Likeness
- Polar Surface Area
- 439.0000
- Molecular Volume
- 816.0000
- Alogp
- -3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2"-o-acetyl polygalacin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2"-o-acetyl polygalacin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2''-O-Acetyl polygalacin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2''-O-Acetyl polygalacin D
Role
preferred
Source
TCMBank
Preferred
Yes
Name
桔梗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIE GENG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清化热痰药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
clearing and heat-phlegm resolving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2''-O-Acetyl polygalacin D桔梗JIE GENG9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal2.清化热痰药(15-15)clearing and heat-phlegm resolving medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006178
Tcm Id
12220
Tcmbank
TCMBANKIN004168
Etcm Ingredient
2''-O-Acetyl polygalacin D
Itcmdb Generated
ITX-INGREDIENT-2D4E8E44EA62ITX-INGREDIENT-C583DD2C7404
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-3
Smiles
[C@@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[C@]([H])(OC3([H])[H])[C@]([H])(O
[C@]([H])(O[C@@]4([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[C@]([H])(OC5([H])[H])[C@]([H])(OC(C([H])([H])[H])=O)[C@@]([H])(O[C@]([H])(OC([H])([H])[C@]6(O[H])C([H])([H])O[H])[C@]6([
H])O[H])[C@]5([H])O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])=O)[C@]([H])(O[H])C7([H])[H])[C@@]78C([H])([H])[H])[C@@]8(C([H])([H])[H])C([H])([H])C9([H])[H])[C@]9([H])[C@@](C([H])([H])O[H])(C([H])([H])[H])[C
@@]1([H])O[C@]([H])(O[C@]%10([H])C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]%10([H])O[H]
37 Flag
37
C Count
59
N Count
0
O Count
28
P Count
0
S Count
0
Tcm Name
桔梗
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/桔梗/Structure/2''-O-Acetyl polygalacin D.mol2
Tcm Name En
JIE GENG
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Num H Donors
15
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Num H Acceptors
28
Molecular Weight
1250.590
Molecular Volume
816
Molecular Weight
1251
Molecular Formula
C59H94O28
Molecular Formula
C59H94O28
Num Rotatable Bonds
16
Molecular Polar Surface Area
439
Fda Maximum Daily Dose (Fdamdd)
0.844
Quantitative Estimate Of Drug Likeness（Qed）
0.045