Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Target: 2Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30350
- Core Entity Id
- 36921
- Source Entity Count
- 1
- Preferred Name
- Polygalacic acid
- Name En
- Pubchem Id
- 12314426
- Smiles Canonical
- CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)O)C
- Molecular Formula
- C30H48O6
- Molecular Weight
- 504.7080
- Inchikey
- KGGGRGBDMBZXKF-KNEPWAGGSA-N
- Inchi
- InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19?,20+,21+,22?,23?,26-,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(CC(C([C@@]3(C)CO)O)O)C
- Cas Id
- Ob Score
- 20.0734
- Mol Logp
- 4.1476
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polygalacic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Polygalacic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polygalacic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polygalacic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
polygalacic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL1722733
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2268O05
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000575020
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247514-01
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001215693
Role
alias
Source
TCMBank
Preferred
No
Name
polygalacicacid
Role
alias
Source
TCMBank
Preferred
No
Name
桔梗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIE GENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Balloonflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL1722733HMS2268O05MLS000575020NCGC00247514-01SMR001215693polygalacicacid桔梗JIE GENGBalloonflower
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040411
Tcmid
1761425027
Tcmsp
MOL006066MOL013290
Sym Map
SMIT02385SMIT02524SMIT07745
Tcm Id
170023709
Pub Chem
1231442612314427129316886137795062161388249821827146385598047120
Tcmbank
TCMBANKIN004638TCMBANKIN051465
Etcm Ingredient
Polygalacic acid
Itcmdb Generated
ITX-INGREDIENT-33E158B1801CITX-INGREDIENT-9F33BF0FED88
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O6/c1-25(2)11-12-30(24(35)36)18(13-25)17-7-8-21-26(3)14-19(32)23(34)27(4,16-31)20(26)9-10-28(21,5)29(17,6)15-22(30)33/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)/t18-,19?,20+,21+,22?,23?,26-,27-,28+,29+,30+/m0/s1
Mol Wt
504.7080000000003
Smiles
CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)O)C
Mol Log P
4.147600000000004
Version
v1,v2
In Ch Ikey
KGGGRGBDMBZXKF-KNEPWAGGSA-N
Ob Score
20.07335661
Suppress
1
Tcm Name
桔梗
Tcm Name2
JIE GENG
Mol2 Path
/TCM_database/2003_3d_all/6968.mol2
Reference
6
Num Hdonors
5
Tcm Name En
Balloonflower
Drug Likeness
0.361
Num Hacceptors
5
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(CC(C([C@@]3(C)CO)O)O)C
Molecule Weight
506.8
Canonical Smiles
CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C(=O)O)C
Molecular Weight
506.360
Molecular Weight
504.7 g/mol
Molecule Formula
C30H48O6
Molecular Formula
C30H50O6
Molecular Formula
C30H48O6
Molecular Formula
C30H48O6
Num Rotatable Bonds
2
Link Ingredient Id
2385.0
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.383