Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35161
- Core Entity Id
- 42268
- Source Entity Count
- 1
- Preferred Name
- Thellungianin f
- Name En
- Pubchem Id
- 5321930
- Smiles Canonical
- CCC(C)C(=O)OC1=CC=C(C=C1)C=CC
- Molecular Formula
- C14H18O2
- Molecular Weight
- 218.2960
- Inchikey
- QVAWDXCSFUFEAT-XQRVVYSFSA-N
- Inchi
- InChI=1S/C14H18O2/c1-4-6-12-7-9-13(10-8-12)16-14(15)11(3)5-2/h4,6-11H,5H2,1-3H3/b6-4-
- Isomeric Smiles
- CCC(C)C(=O)OC1=CC=C(C=C1)/C=C\C
- Cas Id
- Ob Score
- 27.5540
- Mol Logp
- 3.6712
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thellungianin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thellungianin F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thellungianin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thellungianin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thellungianin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
AC1NT0ZM
Role
alias
Source
TCMBank
Preferred
No
Name
[4-[(Z)-prop-1-enyl]phenyl] 2-methylbutanoate
Role
alias
Source
TCMBank
Preferred
No
Name
thellungianin f
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1NT0ZM[4-[(Z)-prop-1-enyl]phenyl] 2-methylbutanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046278
Npass
NPC173000
Tcmid
21292
Tcmsp
MOL009326
Sym Map
SMIT10471SMIT17934
Pub Chem
5321930
Tcmbank
TCMBANKIN021670
Etcm Ingredient
Thellungianin F
Itcmdb Generated
ITX-INGREDIENT-4DBEB75C0934
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H18O2/c1-4-6-12-7-9-13(10-8-12)16-14(15)11(3)5-2/h4,6-11H,5H2,1-3H3/b6-4-
Mol Wt
218.296
Smiles
CCC(C)C(=O)OC1=CC=C(C=C1)C=CC
Mol Log P
3.671200000000002
Version
v1,v2
In Ch Ikey
QVAWDXCSFUFEAT-XQRVVYSFSA-N
Ob Score
27.55427.55433927.55433918
Suppress
1
Num Hdonors
0
Drug Likeness
0.569
Num Hacceptors
2
Isomeric Smiles
CCC(C)C(=O)OC1=CC=C(C=C1)/C=C\C
Molecule Weight
218.32
Canonical Smiles
CCC(C)C(=O)OC1=CC=C(C=C1)C=CC
Molecular Weight
218.130
Molecular Weight
218.32
Molecular Formula
C14H18O2
Molecular Formula
C14H18O2
Num Rotatable Bonds
4
Link Ingredient Id
10471.0
Fda Maximum Daily Dose (Fdamdd)
0.063
Quantitative Estimate Of Drug Likeness（Qed）
0.569