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
- 30559
- Core Entity Id
- 37153
- Source Entity Count
- 1
- Preferred Name
- Pratialin b
- Name En
- Pubchem Id
- 101244071
- Smiles Canonical
- C=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C31H46O18
- Molecular Weight
- 706.6910
- Inchikey
- DMEOQBUNCOQFPI-VEIQJUAASA-N
- Inchi
- InChI=1S/C31H46O18/c1-2-3-4-6-9-15(34)16(10-7-5-8-11-32)46-31-28(43)25(40)22(37)19(49-31)14-45-30-27(42)24(39)21(36)18(48-30)13-44-29-26(41)23(38)20(35)17(12-33)47-29/h2,7,10,15-43H,1,5,8,11-14H2/b10-7+/t15?,16?,17-,18-,19-,20-,21-,22-,23+,24+,25+,26-,27-,28-,29-,30-,31-/m1/s1
- Isomeric Smiles
- C=CC#CC#CC(C(/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -6.2977
- Num H Donors
- 12
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pratialin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pratialin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pratialin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
铜锤玉带草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TONG CHUI YU DAI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Pratia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
铜锤玉带草TONG CHUI YU DAI CAOCommon Pratia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040660
Tcmid
17753
Pub Chem
101244071
Tcmbank
TCMBANKIN040921
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H46O18/c1-2-3-4-6-9-15(34)16(10-7-5-8-11-32)46-31-28(43)25(40)22(37)19(49-31)14-45-30-27(42)24(39)21(36)18(48-30)13-44-29-26(41)23(38)20(35)17(12-33)47-29/h2,7,10,15-43H,1,5,8,11-14H2/b10-7+/t15?,16?,17-,18-,19-,20-,21-,22-,23+,24+,25+,26-,27-,28-,29-,30-,31-/m1/s1
Mol Wt
706.6910000000008
Mol Log P
-6.297699999999987
In Ch Ikey
DMEOQBUNCOQFPI-VEIQJUAASA-N
Tcm Name
铜锤玉带草
Tcm Name2
TONG CHUI YU DAI CAO
Mol2 Path
/TCM_database/2007_3d_all/17767.mol2
Reference
3362
Num Hdonors
12
Tcm Name En
Common Pratia
Drug Likeness
0.045
Num Hacceptors
18
Isomeric Smiles
C=CC#CC#CC(C(/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)O)O
Canonical Smiles
C=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)COC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O)O
Molecular Weight
706.7 g/mol
Molecular Formula
C31H46O18
Num Rotatable Bonds
14