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
- 2317
- Core Entity Id
- 5763
- Source Entity Count
- 1
- Preferred Name
- 2-o-acetyl-5-o-methylembelin
- Name En
- Pubchem Id
- 11348680
- Smiles Canonical
- CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)OC(=O)C
- Molecular Formula
- C20H30O5
- Molecular Weight
- 350.4550
- Inchikey
- OCXHIYJUCQYANC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H30O5/c1-4-5-6-7-8-9-10-11-12-13-16-19(23)18(24-3)14-17(22)20(16)25-15(2)21/h14H,4-13H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4066
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-O-Acetyl-5-O-methylembelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-O-Acetyl-5-O-methylembelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-o-acetyl-5-o-methylembelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-o-acetyl-5-o-methylembelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蜡烛果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA ZHU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Corniculate Aegiceras
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(Acetyloxy)-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Acetyloxy)-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
56005-11-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
56005-11-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463308
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463308
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101178986
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101178986
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蜡烛果LA ZHU GUOCorniculate Aegiceras2-(Acetyloxy)-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione56005-11-9CHEMBL463308DTXSID101178986
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006173
Npass
NPC134385
Tcmid
465
Pub Chem
11348680
Tcmbank
TCMBANKIN044940
Etcm Ingredient
2-O-Acetyl-5-O-methylembelin
Itcmdb Generated
ITX-INGREDIENT-8C31E599FC4A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O5/c1-4-5-6-7-8-9-10-11-12-13-16-19(23)18(24-3)14-17(22)20(16)25-15(2)21/h14H,4-13H2,1-3H3
Mol Wt
350.4550000000001
Mol Log P
4.406600000000004
In Ch Ikey
OCXHIYJUCQYANC-UHFFFAOYSA-N
Tcm Name
蜡烛果
Tcm Name2
LA ZHU GUO
Mol2 Path
/TCM_database/2007_3d_all/00465.mol2
Reference
4746
Num Hdonors
0
Tcm Name En
Corniculate Aegiceras
Drug Likeness
0.296
Num Hacceptors
5
Isomeric Smiles
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)OC(=O)C
Canonical Smiles
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)OC(=O)C
Herb Alias Names
CHEMBL463308DTXSID10117898656005-11-92-(Acetyloxy)-5-methoxy-3-undecyl-2,5-cyclohexadiene-1,4-dione
Molecular Weight
350.210
Molecular Weight
350.4 g/mol
Molecular Formula
C20H30O5
Molecular Formula
C20H30O5
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.102
Quantitative Estimate Of Drug Likeness（Qed）
0.249