ITCMDBv1
IngredientID 30781

Protolichesterinicacid

C19H32O4

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Herb: 1Ingredient: 1Target: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30781
Core Entity Id
37394
Source Entity Count
1
Preferred Name
Protolichesterinicacid
Name En
Pubchem Id
468953
Smiles Canonical
CCCCCCCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O
Molecular Formula
C19H32O4
Molecular Weight
324.4610
Inchikey
WZYZDHVPSZCEEP-DLBZAZTESA-N
Inchi
InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17+/m0/s1
Isomeric Smiles
CCCCCCCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O
Cas Id
Ob Score
Mol Logp
4.8699
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
13
Drug Likeness
0.2980
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Protolichesterinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Protolichesterinicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Protolichesterinicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
冰岛衣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BING DAO YI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Iceland Moss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Protolichesterinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-tridecyl-, (2S,3R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-tridecyl-, (2S,3R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
493-46-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
493-46-9
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50250356
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50250356
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:144205
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:144205
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL490329
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL490329
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601154975
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601154975
Role
alias
Source
HERB_v2
Preferred
No
Name
Protolichesterinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7913888
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7913888
Role
alias
Source
itcmdb_public
Preferred
No
Name
protolichesterinic acid
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Protolichesterinic acid冰岛衣BING DAO YIIceland Moss(+)-Protolichesterinic acid(2S,3R)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acid3-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-tridecyl-, (2S,3R)-493-46-9BDBM50250356CHEBI:144205CHEMBL490329DTXSID601154975SCHEMBL7913888

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040930
Npass
NPC19841
Tcmid
17965
Tcm Id
18705
Pub Chem
468953
Tcmbank
TCMBANKIN005863TCMBANKIN010479
Itcmdb Generated
ITX-INGREDIENT-BC86AF0F559F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-17(18(20)21)15(2)19(22)23-16/h16-17H,2-14H2,1H3,(H,20,21)/t16-,17+/m0/s1
Mol Wt
324.461
Smiles
CCCCCCCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O
Mol Log P
4.869900000000004
In Ch Ikey
WZYZDHVPSZCEEP-DLBZAZTESA-N
Tcm Name
冰岛衣
Tcm Name2
BING DAO YI
Mol2 Path
/TCM_database/2007_3d_all/17979.mol2
Reference
4082
Num Hdonors
1
Tcm Name En
Iceland Moss
Drug Likeness
0.298
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCC[C@H]1[C@@H](C(=C)C(=O)O1)C(=O)O
Canonical Smiles
CCCCCCCCCCCCCC1C(C(=C)C(=O)O1)C(=O)O
Herb Alias Names
(+)-Protolichesterinic acidProtolichesterinic acid493-46-9CHEMBL4903293-Furancarboxylic acid, tetrahydro-4-methylene-5-oxo-2-tridecyl-, (2S,3R)-SCHEMBL7913888CHEBI:144205DTXSID601154975(2S,3R)-4-methylidene-5-oxo-2-tridecyloxolane-3-carboxylic acidBDBM50250356
Molecular Weight
324.5 g/mol
Molecular Formula
C19H32O4
Molecular Formula
C19H32O4
Num Rotatable Bonds
13