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
- 38999
- Core Entity Id
- 69624
- Source Entity Count
- 1
- Preferred Name
- 17-acetoxyjolkinolide a
- Name En
- Pubchem Id
- 11793652
- Smiles Canonical
- CC(=O)OCC1=C2C3C4(O3)CCC5C(CCCC5(C4C=C2OC1=O)C)(C)C
- Molecular Formula
- C22H28O5
- Molecular Weight
- 372.4610
- Inchikey
- CABXXWMSQRXEQX-CVPGBNADSA-N
- Inchi
- InChI=1S/C22H28O5/c1-12(23)25-11-13-17-14(26-19(13)24)10-16-21(4)8-5-7-20(2,3)15(21)6-9-22(16)18(17)27-22/h10,15-16,18H,5-9,11H2,1-4H3/t15-,16+,18-,21-,22+/m1/s1
- Isomeric Smiles
- CC(=O)OCC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4C=C2OC1=O)(CCCC5(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.6806
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
17-Acetoxyjolkinolide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17-acetoxyjolkinolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17-acetoxyjolkinolide a
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
HBIN001981
Tcmid
245
Pub Chem
11793652
Tcmbank
TCMBANKIN048619
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28O5/c1-12(23)25-11-13-17-14(26-19(13)24)10-16-21(4)8-5-7-20(2,3)15(21)6-9-22(16)18(17)27-22/h10,15-16,18H,5-9,11H2,1-4H3/t15-,16+,18-,21-,22+/m1/s1
Mol Wt
372.4610000000002
Mol Log P
3.680600000000003
In Ch Ikey
CABXXWMSQRXEQX-CVPGBNADSA-N
Tcm Name
狼毒大戟
Tcm Name2
LANG DU DA JI
Mol2 Path
/TCM_database/2007_3d_all/00245.mol2
Reference
2350
Num Hdonors
0
Tcm Name En
Fischer Euphorbia
Drug Likeness
0.546
Num Hacceptors
5
Isomeric Smiles
CC(=O)OCC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4C=C2OC1=O)(CCCC5(C)C)C
Canonical Smiles
CC(=O)OCC1=C2C3C4(O3)CCC5C(CCCC5(C4C=C2OC1=O)C)(C)C
Molecular Weight
372.5 g/mol
Molecular Formula
C22H28O5
Num Rotatable Bonds
2