ITCMDBv1
IngredientID 32858

(s)-coriolicacid

C18H32O3

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Herb: 5Ingredient: 1Target: 10Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32858
Core Entity Id
39716
Source Entity Count
1
Preferred Name
(s)-coriolicacid
Name En
Pubchem Id
6443013
Smiles Canonical
CCCCCC(C=CC=CCCCCCCCC(=O)O)O
Molecular Formula
C18H32O3
Molecular Weight
296.4510
Inchikey
HNICUWMFWZBIFP-IRQZEAMPSA-N
Inchi
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
Isomeric Smiles
CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O
Cas Id
Ob Score
Mol Logp
4.8553
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
14
Drug Likeness
0.3550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(S)-Coriolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(S)-Coriolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(s)-coriolicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(s)-coriolicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
莲叶桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN YE TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lotusleaftung
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(13S)-Hydroxyoctadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(13S)-Hydroxyoctadecadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-Coriolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Coriolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13(S)-HODE
Role
alias
Source
HERB_v2
Preferred
No
Name
13(S)-Hydroxyoctadeca-9Z,11E-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
13(S)-Hydroxyoctadeca-9Z,11E-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Hode
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Hode
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Hydroxyoctadecadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Hydroxyoctadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13S-HODE
Role
alias
Source
itcmdb_public
Preferred
No
Name
13S-Hydroxy-9Z,11E-octadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13S-Hydroxy-9Z,11E-octadecadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
29623-28-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
29623-28-7
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Hydroxy-9,11-Octadecadienoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
13-hydroxy-9,11-octadecadienoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(9E,11E)-13-hydroxyoctadeca-9,11-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(9Z,11E)-13-Hydroxy-9,11-octadecadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Hodd
Role
alias
Source
HERB_v2
Preferred
No
Name
13-hydroxy-9E,11E-octadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13-hydroxy-trans-9,trans-11-octadecadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5204-88-6
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-artemisic acid
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(S)-Coriolic acid莲叶桐LIAN YE TONGLotusleaftung(13S)-Hydroxyoctadecadienoic acid(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid13(S)-HODE13(S)-Hydroxyoctadeca-9Z,11E-dienoic acid13-Hode13-Hydroxyoctadecadienoic acid13S-HODE13S-Hydroxy-9Z,11E-octadecadienoic acid29623-28-713-Hydroxy-9,11-Octadecadienoic Acid(9E,11E)-13-hydroxyoctadeca-9,11-dienoic acid(9Z,11E)-13-Hydroxy-9,11-octadecadienoic acid13-Hodd13-hydroxy-9E,11E-octadecadienoic acid13-hydroxy-trans-9,trans-11-octadecadienoic acid5204-88-6alpha-artemisic acid

Cross References

Trusted external identifiers retained for this final record.

Cas
5204-88-6
Herb
HBIN043450HBIN001244
Npass
NPC136164NPC324190
Tcmid
4056
Tcmsp
MOL000381
Sym Map
SMIT02995
Pub Chem
64430135282948
Tcmbank
TCMBANKIN005247TCMBANKIN022524TCMBANKIN025890
Etcm Ingredient
(S)-Coriolic acid
Itcmdb Generated
ITX-INGREDIENT-0C647ADC82E0ITX-INGREDIENT-225A08EDB3D5

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C18H32O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15,17,19H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7-,15-12+/t17-/m0/s1
Mol Wt
296.4509999999999
Smiles
CCCCCC(C=CC=CCCCCCCCC(=O)O)O
Mol Log P
4.855300000000004
Version
v1,v2
In Ch Ikey
HNICUWMFWZBIFP-IRQZEAMPSA-N
Suppress
0
Tcm Name
莲叶桐
Tcm Name2
LIAN YE TONG
Mol2 Path
/TCM_database/2007_3d_all/04056.mol2
Reference
5030
Num Hdonors
2
Tcm Name En
Lotusleaftung
Drug Likeness
0.355
Num Hacceptors
2
Isomeric Smiles
CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)O
Molecule Weight
296.5
Canonical Smiles
CCCCCC(C=CC=CCCCCCCCC(=O)O)O
Herb Alias Names
29623-28-713(S)-HODE(9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoic acid(S)-Coriolic acid13-Hode13-Hydroxyoctadecadienoic acid13(S)-Hydroxyoctadeca-9Z,11E-dienoic acid13S-HODE13S-Hydroxy-9Z,11E-octadecadienoic acid(13S)-Hydroxyoctadecadienoic acid
Molecular Weight
296.240
Molecular Weight
296.44
Molecular Formula
C18H32O3
Molecular Formula
C18H32O3
Molecular Formula
C18H32O3
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.355