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
- 24162
- Core Entity Id
- 30042
- Source Entity Count
- 1
- Preferred Name
- Langduin b
- Name En
- Pubchem Id
- 10784988
- Smiles Canonical
- CC1(CCCC2(C1CC(C3=CC4=C(C(=O)OC4(C(C32)O)O)CO)O)C)C
- Molecular Formula
- C20H28O6
- Molecular Weight
- 364.4380
- Inchikey
- YXLWTUIPFPTBEL-QQPVWDQJSA-N
- Inchi
- InChI=1S/C20H28O6/c1-18(2)5-4-6-19(3)14(18)8-13(22)10-7-12-11(9-21)17(24)26-20(12,25)16(23)15(10)19/h7,13-16,21-23,25H,4-6,8-9H2,1-3H3/t13-,14+,15-,16+,19+,20+/m0/s1
- Isomeric Smiles
- C[C@@]12CCCC([C@H]1C[C@@H](C3=CC4=C(C(=O)O[C@]4([C@@H]([C@@H]23)O)O)CO)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.0350
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Langduin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Langduin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Langduin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
狼毒大戟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LANG DU DA JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fischer Euphorbia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
狼毒大戟LANG DU DA JIFischer Euphorbia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032620
Npass
NPC279951
Tcmid
12475
Pub Chem
10784988
Tcmbank
TCMBANKIN048375
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O6/c1-18(2)5-4-6-19(3)14(18)8-13(22)10-7-12-11(9-21)17(24)26-20(12,25)16(23)15(10)19/h7,13-16,21-23,25H,4-6,8-9H2,1-3H3/t13-,14+,15-,16+,19+,20+/m0/s1
Mol Wt
364.4380000000001
Mol Log P
1.035
In Ch Ikey
YXLWTUIPFPTBEL-QQPVWDQJSA-N
Tcm Name
狼毒大戟
Tcm Name2
LANG DU DA JI
Mol2 Path
/TCM_database/2007_3d_all/12480.mol2
Reference
2350
Num Hdonors
4
Tcm Name En
Fischer Euphorbia
Drug Likeness
0.518
Num Hacceptors
6
Isomeric Smiles
C[C@@]12CCCC([C@H]1C[C@@H](C3=CC4=C(C(=O)O[C@]4([C@@H]([C@@H]23)O)O)CO)O)(C)C
Canonical Smiles
CC1(CCCC2(C1CC(C3=CC4=C(C(=O)OC4(C(C32)O)O)CO)O)C)C
Molecular Weight
364.4 g/mol
Molecular Formula
C20H28O6
Num Rotatable Bonds
1