Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 11Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38829
- Core Entity Id
- 68329
- Source Entity Count
- 1
- Preferred Name
- 16-acetylgitoxigenin
- Name En
- Pubchem Id
- 9802865
- Smiles Canonical
- CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C)O)O
- Molecular Formula
- C25H36O6
- Molecular Weight
- 432.5570
- Inchikey
- IWCNCUVTGOMGKG-YOVVEKLRSA-N
- Inchi
- InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1459
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
16-Acetylgitoxigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
16-Acetylgitoxigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16-acetylgitoxigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
16-acetylgitoxigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
清明花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QING MING HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Easter Heraldtrumpet
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
16-O-acetylgitoxigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
16-O-acetylgitoxigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,14,16beta-Trihydroxy-5-betacard-20(22)-enolide 16-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta,14,16beta-Trihydroxy-5-betacard-20(22)-enolide 16-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
465-15-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
465-15-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:63508
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:63508
Role
alias
Source
itcmdb_public
Preferred
No
Name
GQ25UYW4QV
Role
alias
Source
HERB_v2
Preferred
No
Name
GQ25UYW4QV
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gitoxigenin 16-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gitoxigenin 16-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Gitoxigenine 16-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gitoxigenine 16-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleandrigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oleandrigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleandrisenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oleandrisenin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
清明花QING MING HUAEaster Heraldtrumpet16-O-acetylgitoxigenin3beta,14,16beta-Trihydroxy-5-betacard-20(22)-enolide 16-acetate465-15-6CHEBI:63508GQ25UYW4QVGitoxigenin 16-acetateGitoxigenine 16-acetateOleandrigeninOleandrisenin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001784
Npass
NPC119855
Tcmid
40041077
Tcm Id
13380
Pub Chem
9802865
Tcmbank
TCMBANKIN045655
Etcm Ingredient
16-Acetylgitoxigenin
Itcmdb Generated
ITX-INGREDIENT-2DE15F045B2FITX-INGREDIENT-3B018B3ADA17
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H36O6/c1-14(26)31-20-12-25(29)19-5-4-16-11-17(27)6-8-23(16,2)18(19)7-9-24(25,3)22(20)15-10-21(28)30-13-15/h10,16-20,22,27,29H,4-9,11-13H2,1-3H3/t16-,17+,18+,19-,20+,22+,23+,24-,25+/m1/s1
Mol Wt
432.5570000000002
Mol Log P
3.145900000000003
In Ch Ikey
IWCNCUVTGOMGKG-YOVVEKLRSA-N
Tcm Name
清明花
Tcm Name2
QING MING HUA
Mol2 Path
/TCM_database/2007_3d_all/00400.mol2
Reference
6, 660, 1521
Num Hdonors
2
Tcm Name En
Easter Heraldtrumpet
Drug Likeness
0.651
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=CC(=O)OC5)C)C)O)O
Canonical Smiles
CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C)O)O
Herb Alias Names
OleandrigeninOleandriseninGitoxigenin 16-acetate16-O-acetylgitoxigeninGitoxigenine 16-acetate465-15-6GQ25UYW4QVCHEBI:635083beta,14,16beta-Trihydroxy-5-betacard-20(22)-enolide 16-acetate
Molecular Weight
432.250
Molecular Formula
C25H36O6
Molecular Formula
C25H36O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.608