Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20254
- Core Entity Id
- 25693
- Source Entity Count
- 1
- Preferred Name
- Glabratine
- Name En
- Pubchem Id
- 101620039
- Smiles Canonical
- COC(=O)C1=CN2CCC3=C(C2CC1C(CO)C=C)NC4=C3C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C27H34N2O9
- Molecular Weight
- 530.5740
- Inchikey
- USUGTFYUSIJKAR-OJIXHNPSSA-N
- Inchi
- InChI=1S/C27H34N2O9/c1-3-13(11-30)15-9-18-22-14(7-8-29(18)10-16(15)26(35)36-2)21-17(28-22)5-4-6-19(21)37-27-25(34)24(33)23(32)20(12-31)38-27/h3-6,10,13,15,18,20,23-25,27-28,30-34H,1,7-9,11-12H2,2H3/t13-,15-,18-,20+,23+,24-,25+,27+/m0/s1
- Isomeric Smiles
- COC(=O)C1=CN2CCC3=C([C@@H]2C[C@H]1[C@H](CO)C=C)NC4=C3C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1171
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glabratine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glabratine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glabratine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
长花钩藤*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHANG HUA GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longflower Gambirplant*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
142750-47-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
142750-47-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763152
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763152
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
长花钩藤*CHANG HUA GOU TENGLongflower Gambirplant*142750-47-8AKOS040763152
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027844
Tcmid
8487
Pub Chem
101620039162967453
Tcmbank
TCMBANKIN049170
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H34N2O9/c1-3-13(11-30)15-9-18-22-14(7-8-29(18)10-16(15)26(35)36-2)21-17(28-22)5-4-6-19(21)37-27-25(34)24(33)23(32)20(12-31)38-27/h3-6,10,13,15,18,20,23-25,27-28,30-34H,1,7-9,11-12H2,2H3/t13-,15-,18-,20+,23+,24-,25+,27+/m0/s1
Mol Wt
530.5740000000003
Mol Log P
0.1170999999999996
In Ch Ikey
USUGTFYUSIJKAR-OJIXHNPSSA-N
Tcm Name
长花钩藤*
Tcm Name2
CHANG HUA GOU TENG
Mol2 Path
/TCM_database/2007_3d_all/08488.mol2
Reference
5341
Num Hdonors
6
Tcm Name En
Longflower Gambirplant*
Drug Likeness
0.214
Num Hacceptors
10
Isomeric Smiles
COC(=O)C1=CN2CCC3=C([C@@H]2C[C@H]1[C@H](CO)C=C)NC4=C3C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
COC(=O)C1=CN2CCC3=C(C2CC1C(CO)C=C)NC4=C3C(=CC=C4)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
142750-47-8AKOS040763152
Molecular Weight
530.6 g/mol
Molecular Formula
C27H34N2O9
Num Rotatable Bonds
7