Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3669
- Core Entity Id
- 7264
- Source Entity Count
- 1
- Preferred Name
- 3,7,11-trimethyl-3-hydroxy-6,10-dodecadien-1-ylacetate
- Name En
- Pubchem Id
- 5366047
- Smiles Canonical
- CC(=CCCC(=CCCC(C)(CCOC(=O)C)O)C)C
- Molecular Formula
- C17H30O3
- Molecular Weight
- 282.4240
- Inchikey
- DWMIPIJTZZZXKL-XNTDXEJSSA-N
- Inchi
- InChI=1S/C17H30O3/c1-14(2)8-6-9-15(3)10-7-11-17(5,19)12-13-20-16(4)18/h8,10,19H,6-7,9,11-13H2,1-5H3/b15-10+
- Isomeric Smiles
- CC(=CCC/C(=C/CCC(C)(CCOC(=O)C)O)/C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1635
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.5100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,7,11-trimethyl-3-hydroxy-6,10-dodecadien-1-ylacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,7,11-trimethyl-3-hydroxy-6,10-dodecadien-1-ylacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,7,11-trimethyl-3-hydroxy-6,10-dodecadien-1-ylacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6E)-3-Hydroxy-3,7,11-trimethyl-6,10-dodecadienyl acetate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6E)-3-Hydroxy-3,7,11-trimethyl-6,10-dodecadienyl acetate #
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,11-Trimethyl-3-hydroxy-6,10-dodecadien-1-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7,11-Trimethyl-3-hydroxy-6,10-dodecadien-1-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
DWMIPIJTZZZXKL-XNTDXEJSSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
DWMIPIJTZZZXKL-XNTDXEJSSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6E)-3-Hydroxy-3,7,11-trimethyl-6,10-dodecadienyl acetate #3,7,11-Trimethyl-3-hydroxy-6,10-dodecadien-1-yl acetateDWMIPIJTZZZXKL-XNTDXEJSSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007756
Tcmid
41625
Pub Chem
5366047
Tcmbank
TCMBANKIN015633
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H30O3/c1-14(2)8-6-9-15(3)10-7-11-17(5,19)12-13-20-16(4)18/h8,10,19H,6-7,9,11-13H2,1-5H3/b15-10+
Mol Wt
282.424
Smiles
CC(=CCCC(=CCCC(C)(CCOC(=O)C)O)C)C
Mol Log P
4.163500000000004
In Ch Ikey
DWMIPIJTZZZXKL-XNTDXEJSSA-N
Num Hdonors
1
Drug Likeness
0.51
Num Hacceptors
3
Isomeric Smiles
CC(=CCC/C(=C/CCC(C)(CCOC(=O)C)O)/C)C
Canonical Smiles
CC(=CCCC(=CCCC(C)(CCOC(=O)C)O)C)C
Herb Alias Names
3,7,11-Trimethyl-3-hydroxy-6,10-dodecadien-1-yl acetateDWMIPIJTZZZXKL-XNTDXEJSSA-N(6E)-3-Hydroxy-3,7,11-trimethyl-6,10-dodecadienyl acetate #
Molecular Weight
282.4 g/mol
Molecular Formula
C17H30O3
Molecular Formula
C17H30O3
Num Rotatable Bonds
9