ITCMDBv1
IngredientID 14413

Cichoriin

C15H16O9

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Herb: 9Ingredient: 1Target: 8Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14413
Core Entity Id
19187
Source Entity Count
1
Preferred Name
Cichoriin
Name En
Pubchem Id
442101
Smiles Canonical
C1=CC(=O)OC2=CC(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O
Molecular Formula
C15H16O9
Molecular Weight
340.2840
Inchikey
WNBCMONIPIJTSB-TVKJYDDYSA-N
Inchi
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
Isomeric Smiles
C1=CC(=O)OC2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
531-58-8
Ob Score
12.7620
Mol Logp
-1.3227
Num H Donors
5
Num H Acceptors
9
Num Rotatable Bonds
3
Drug Likeness
0.4290
Polar Surface Area
145.9100
Molecular Volume
244.5500
Alogp
-0.5140

Names

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

Name
6,7-dihydroxy-2h-1-benzopyran-2-one,9ci; 7-o-beta-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,7-dihydroxy-2h-1-benzopyran-2-one,9ci; 7-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6,7-dihydroxy-2h-1-benzopyran-2-one,9ci; 7-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cichoriin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cichoriin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cichoriin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cichoriin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cichoriin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6-hydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
531-58-8
Role
alias
Source
HERB_v2
Preferred
No
Name
531-58-8
Role
alias
Source
TCMBank
Preferred
No
Name
531-58-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5T3VO03BTR
Role
alias
Source
itcmdb_public
Preferred
No
Name
5T3VO03BTR
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxyskimmin
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-hydroxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-(beta-D-Glucopyranosyloxy)-6-hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-(beta-D-Glucopyranosyloxy)-6-hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-(beta-D-Glucopyranosyloxy)-6-hydroxy-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NOIO3
Role
alias
Source
TCMBank
Preferred
No
Name
C09206
Role
alias
Source
TCMBank
Preferred
No
Name
CICHORIIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CICHORIIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CICHORIN
Role
alias
Source
HERB_v2
Preferred
No
Name
CICHORIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cichoriin
Role
alias
Source
TCMBank
Preferred
No
Name
Cichorioside
Role
alias
Source
HERB_v2
Preferred
No
Name
Cichorioside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cichorioside
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50201181
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50201181
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13784420
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5T3VO03BTR
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5T3VO03BTR
Role
alias
Source
itcmdb_public
Preferred
No
Name
蒿属;菊科;菊苣;苣荬菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Centaurea sp.;Artemisia sp.;Launaea sp. (Asteraceae);Sonchus sp.;JU QU;Launaea sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Chicory
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6,7-dihydroxy-2h-1-benzopyran-2-one,9ci; 7-o-beta-d-glucopyranoside2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6-hydroxy-531-58-85T3VO03BTR6-Hydroxyskimmin6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-2-one6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-coumarin6-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one6-hydroxy-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-chromenone7-(beta-D-Glucopyranosyloxy)-6-hydroxy-2H-1-benzopyran-2-oneAC1NOIO3C09206CICHORIIN [MI]CICHORINCichoriosideDTXSID50201181SCHEMBL13784420UNII-5T3VO03BTR蒿属;菊科;菊苣;苣荬菜Centaurea sp.;Artemisia sp.;Launaea sp. (Asteraceae);Sonchus sp.;JU QU;Launaea sp.Common Chicory

Cross References

Trusted external identifiers retained for this final record.

Cas
531-58-8
Herb
HBIN012067HBIN020527
Npass
NPC274533
Tcmid
3635
Tcmsp
MOL008530
Sym Map
SMIT01334SMIT09803
Tcm Id
57107615
Pub Chem
442101
Tcmbank
TCMBANKIN017096TCMBANKIN021440TCMBANKIN052305
Etcm Ingredient
Cichoriin
Itcmdb Generated
ITX-INGREDIENT-A1D1274298D6ITX-INGREDIENT-2E3259AF4276

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.85538
Jx
1.73885
Jy
1.87306
Bic
0.7782
Cic
0.72957
Phi
4.76251
Sic
0.84087
Log D
-0.517
Sc 0
24
Sc 1
26
Sc 2
38
Alog P
-0.514
Chi 0
17.4304
Chi 1
11.4011
Chi 2
10.6243
In Ch I
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
Mol Wt
340.2840000000001
Pmi X
200.927
Cas Id
531-58-8
Energy
20.5
Sc 3 C
10
Sc 3 P
51
Smiles
C1=CC(=O)OC2=CC(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O
Zagreb
128
Chi 3 C
1.93506
Chi 3 P
9.36801
Chi V 0
12.2723
Chi V 1
7.145
Chi V 2
5.42731
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.90772
Mol Log P
-1.3227
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
77.443
Chi 3 Ch
0
Dipole X
-5.14855
Dipole Y
7.01539
Dipole Z
0.46956
Iac Mean
1.54361
In Ch Ikey
WNBCMONIPIJTSB-TVKJYDDYSA-N
Is Chiral
0
Ob Score
12.76203702
Suppress
1
Tcm Name
蒿属;菊科;菊苣;苣荬菜
Chi V 3 C
0.72382
Chi V 3 P
3.79247
Es Sum D O
11.259
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
5
Iac Total
61.7444
Jurs Rasa
0.41095
Jurs Rncg
0.12439
Jurs Rncs
4.69152
Jurs Rpcg
0.21399
Jurs Rpcs
1.96407
Jurs Rpsa
0.58904
Jurs Sasa
492.514
Jurs Tasa
202.399
Jurs Tpsa
290.115
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
88.7805
Shadow Xz
46.4946
Shadow Yz
33.8509
Shadow Nu
2.9964
Tcm Name2
Centaurea sp.;Artemisia sp.;Launaea sp. (Asteraceae);Sonchus sp.;JU QU;Launaea sp.
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/1404.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
8.71457
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
48.518
Es Sum Ss O
15.494
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.1434
Kappa 2 Am
6.66731
Kappa 3 Am
3.27591
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
2.518
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.113
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.651
Es Sum Dss C
-0.591
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-182.878
Jurs Dpsa 3
114.696
Jurs Fnsa 1
0.68565
Jurs Fnsa 2
-2.16925
Jurs Fnsa 3
-0.20543
Jurs Fpsa 1
0.31434
Jurs Fpsa 2
0.42664
Jurs Fpsa 3
0.02745
Jurs Pnsa 1
337.696
Jurs Pnsa 2
-1068.39
Jurs Pnsa 3
-101.176
Jurs Ppsa 1
154.818
Jurs Ppsa 3
13.5197
Jurs Wnsa 1
166.32
Jurs Wnsa 2
-526.195
Jurs Wnsa 3
-49.8305
Jurs Wpsa 1
76.2502
Jurs Wpsa 3
6.65864
Num Pi Bonds
0
Tcm Name En
Common Chicory
Admet Psa 2 D
148.168
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.608
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.359
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-0.514
Admet Ext Ppb
-18.9366
Drug Likeness
0.429
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
9
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.50515
Shadow Xyfrac
0.62857
Shadow Xzfrac
0.71666
Shadow Yzfrac
0.71813
Strain Energy
22.65
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
340.079
Molecular Sasa
491.658
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9426
Shadow Ylength
10.1302
Shadow Zlength
4.6531
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=O)OC2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
435.348
Molecule Weight
340.31
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.30315
Admet Solubility
-1.4
Canonical Smiles
C1=CC(=O)OC2=CC(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O
Minimized Energy
-2.15
Molecular Weight
340.080
Molecular Volume
244.55
Molecular Weight
340.28340.28 g/mol
Molecule Formula
C15H16O9
Num Macro Chains
0
Molecular Formula
C15H16O9
Molecular Formula
C15H16O9
Molecular Formula
C15H16O9
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1334.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.159
Admet Ext Hepatotoxic
-5.76475
Admet Unknown Alog P98
0
Molecular Surface Area
306.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.486
Admet Ext Ppb Applicability#Md
13.6825
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.7237
Admet Ext Ppb Applicability#Mdpvalue
0.000417
Molecular Fractional Polar Surface Area
0.476
Admet Ext Hepatotoxic Applicability#Md
11.5789
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000838
Quantitative Estimate Of Drug Likeness（Qed）
0.429