Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3536
- Core Entity Id
- 7116
- Source Entity Count
- 1
- Preferred Name
- 3,5-diacetyltambulin
- Name En
- Pubchem Id
- 5316626
- Smiles Canonical
- CC(=O)OC1=CC(=C(C2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)OC)OC(=O)C)OC)OC
- Molecular Formula
- C22H20O9
- Molecular Weight
- 428.3930
- Inchikey
- AMJOOTWKPBPRPW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3
- Isomeric Smiles
- CC(=O)OC1=CC(=C(C2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)OC)OC(=O)C)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.3364
- Num H Donors
- 0
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-Diacetyltambulin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-Diacetyltambulin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-diacetyltambulin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-diacetyltambulin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
全缘叶花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QUAN YUAN YE HUA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Integrifolious Pricklyash*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:191967
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:191967
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12113173
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12113173
Role
alias
Source
HERB_v2
Preferred
No
Name
Tambulin 3,5-diacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tambulin 3,5-diacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[3-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[3-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
全缘叶花椒QUAN YUAN YE HUA JIAOIntegrifolious Pricklyash*CHEBI:191967LMPK12113173Tambulin 3,5-diacetate[3-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007595
Npass
NPC54984
Tcmid
5346
Pub Chem
5316626
Tcmbank
TCMBANKIN043415
Etcm Ingredient
3,5-Diacetyltambulin
Itcmdb Generated
ITX-INGREDIENT-1B6E80C8927D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H20O9/c1-11(23)29-15-10-16(27-4)20(28-5)21-17(15)18(25)22(30-12(2)24)19(31-21)13-6-8-14(26-3)9-7-13/h6-10H,1-5H3
Mol Wt
428.3930000000002
Mol Log P
3.336400000000003
In Ch Ikey
AMJOOTWKPBPRPW-UHFFFAOYSA-N
Tcm Name
全缘叶花椒
Tcm Name2
QUAN YUAN YE HUA JIAO
Mol2 Path
/TCM_database/2007_3d_all/05347.mol2
Reference
2176
Num Hdonors
0
Tcm Name En
Integrifolious Pricklyash*
Drug Likeness
0.431
Num Hacceptors
9
Isomeric Smiles
CC(=O)OC1=CC(=C(C2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)OC)OC(=O)C)OC)OC
Canonical Smiles
CC(=O)OC1=CC(=C(C2=C1C(=O)C(=C(O2)C3=CC=C(C=C3)OC)OC(=O)C)OC)OC
Herb Alias Names
Tambulin 3,5-diacetateCHEBI:191967LMPK12113173[3-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4-oxochromen-5-yl] acetate
Molecular Weight
428.110
Molecular Weight
428.4 g/mol
Molecular Formula
C22H20O9
Molecular Formula
C22H20O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.431