Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36633
- Core Entity Id
- 43913
- Source Entity Count
- 1
- Preferred Name
- Vulgarole
- Name En
- Pubchem Id
- 101416067
- Smiles Canonical
- CC(=O)OC1C(C2CCC1(C2(C)C)C)O
- Molecular Formula
- C12H20O3
- Molecular Weight
- 212.2890
- Inchikey
- QRRSWTCVSAQEPQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H20O3/c1-7(13)15-10-9(14)8-5-6-12(10,4)11(8,2)3/h8-10,14H,5-6H2,1-4H3
- Isomeric Smiles
- CC(=O)OC1C(C2CCC1(C2(C)C)C)O
- Cas Id
- Ob Score
- 49.0399
- Mol Logp
- 1.7351
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vulgarole
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vulgarole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vulgarole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vulgarole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
vulgarole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
vulgarole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
61586-52-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
61586-52-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:169590
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:169590
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101143957
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101143957
Role
alias
Source
HERB_v2
Preferred
No
Name
Vulgarole?
Role
alias
Source
HERB_v2
Preferred
No
Name
Vulgarole?
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetate61586-52-5Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)-CHEBI:169590DTXSID101143957Vulgarole?
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048175
Tcmid
22604
Tcmsp
MOL005737
Sym Map
SMIT07453
Pub Chem
101416067
Tcmbank
TCMBANKIN046693
Etcm Ingredient
vulgarole
Itcmdb Generated
ITX-INGREDIENT-AD665DC1FFE5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H20O3/c1-7(13)15-10-9(14)8-5-6-12(10,4)11(8,2)3/h8-10,14H,5-6H2,1-4H3
Mol Wt
212.289
Smiles
CC(=O)OC1C(C2CCC1(C2(C)C)C)O
Mol Log P
1.7351
Version
v1,v2
In Ch Ikey
QRRSWTCVSAQEPQ-UHFFFAOYSA-N
Ob Score
49.0399478949.03994849.04
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/22620.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.673
Num Hacceptors
3
Isomeric Smiles
CC(=O)OC1C(C2CCC1(C2(C)C)C)O
Molecule Weight
218.37
Canonical Smiles
CC(=O)OC1C(C2CCC1(C2(C)C)C)O
Herb Alias Names
Vulgarole?CHEBI:169590DTXSID101143957(3-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) acetateBicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2-acetate, (1S,2S,3S,4R)-61586-52-5
Molecular Weight
218.170
Molecular Weight
212.28 g/mol
Molecular Formula
C15H22O
Molecular Formula
C12H20O3
Molecular Formula
C12H20O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.826
Quantitative Estimate Of Drug Likeness（Qed）
0.566