ITCMDBv1
IngredientID 4711

Homoeriodictyol

C16H14O6

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Herb: 9Ingredient: 1Target: 12Links: 21
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
4711
Core Entity Id
8426
Source Entity Count
1
Preferred Name
Homoeriodictyol
Name En
Pubchem Id
73635
Smiles Canonical
COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular Formula
C16H14O6
Molecular Weight
302.2820
Inchikey
FTODBIPDTXRIGS-ZDUSSCGKSA-N
Inchi
InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O
Cas Id
446-71-9
Ob Score
2.2070
Mol Logp
2.5185
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
2
Drug Likeness
0.7890
Polar Surface Area
96.2200
Molecular Volume
231.8600
Alogp
2.3570

Names

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

Name
3'-Methyl eriodictyol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-Methyl eriodictyol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-Methyleriodictyol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-methyleriodictyol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3'-methyleriodictyol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Homoeriodictyol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Homoeriodictyol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Homoeriodictyol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Homoeriodictyol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
槲寄生
Role
TCM_name
Source
TCMBank
Preferred
No
Name
田野蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU JI SHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
TIAN YE HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Campestral Mugwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CoIored MistIetoe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Homoeriodictyol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5,7-
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
3'-Methyl eriodictyol
Role
alias
Source
TCMBank
Preferred
No
Name
3'-Methyl eriodictyol-7-O-beta-D-glucoside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
446-71-9
Role
alias
Source
HERB_v2
Preferred
No
Name
446-71-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
446-71-9
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,4'-Trihydroxy-3'-methoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,4'-Trihydroxy-3'-methoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS058011
Role
alias
Source
TCMBank
Preferred
No
Name
C09756
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:74960
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:74960
Role
alias
Source
HERB_v2
Preferred
No
Name
EHE7H3705C
Role
alias
Source
HERB_v2
Preferred
No
Name
EHE7H3705C
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-173-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-173-3
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-173-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Eriodictyol 3'-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Eriodictyol 3'-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eriodictyol 3'-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Eriodictyonone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eriodictyonone
Role
alias
Source
HERB_v2
Preferred
No
Name
Homoeriodictyol
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00163565-01
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-EHE7H3705C
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-EHE7H3705C
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
homoeriodictyol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3'-Methyl eriodictyol3'-Methyleriodictyol槲寄生田野蒿HU JI SHENGTIAN YE HAOCampestral MugwortCoIored MistIetoe(-)-Homoeriodictyol(2S)-5,7-(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chroman-4-one(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-chromanone(S)-2,3-Dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone3'-Methyl eriodictyol-7-O-beta-D-glucoside_qt446-71-94H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, (2S)-5,7,4'-Trihydroxy-3'-methoxyflavanoneAIDS058011C09756CHEBI:74960EHE7H3705CEINECS 207-173-3Eriodictyol 3'-methyl etherEriodictyononeNCGC00163565-01UNII-EHE7H3705Cdihydroxy-2-(4-hydroxy-3-methoxyphenyl)chroman-4-one

Cross References

Trusted external identifiers retained for this final record.

Cas
446-71-9
Herb
HBIN008939HBIN029491
Npass
NPC236637
Tcmid
316169603
Tcmsp
MOL000338MOL000350
Sym Map
SMIT02959SMIT02970SMIT15774
Tcm Id
130721307313074130751307613077130783696
Pub Chem
73635
Tcmbank
TCMBANKIN008795TCMBANKIN012389TCMBANKIN051979TCMBANKIN061614
Etcm Ingredient
3'-Methyl eriodictyol
Itcmdb Generated
ITX-INGREDIENT-8E479D0D9FDEITX-INGREDIENT-BC82D2EE0372ITX-INGREDIENT-D70245AB4BC0ITX-INGREDIENT-EC210AA409EE

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.66353
Jx
1.92596
Jy
2.0263
Bic
0.73948
Cic
0.79589
Phi
3.77549
Sic
0.82152
Log D
2.233
Sc 0
22
Sc 1
24
Sc 2
35
Type
Other ingredients
Alog P
2.357
Chi 0
15.853
Chi 1
10.4904
Chi 2
9.81879
In Ch I
InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1
Mol Wt
302.2819999999999
Pmi X
120.23135.188
Cas Id
446-71-9
Energy
38.2538.95
Sc 3 C
9
Sc 3 P
47
Smiles
COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)Oc1(O[H])c([H])c(O[C@@]([H])(c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])C([H])([H])C3=O)c3c(O[H])c1[H]c1(O[H])c([H])c(O[C@]([H])(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])C([H])([H])C3=O)c3c(O[H])c1[H]
Zagreb
118
Chi 3 C
1.77355
Chi 3 P
8.21184
Chi V 0
11.7376
Chi V 1
6.62035
Chi V 2
5.00311
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.44047
Mol Log P
2.518500000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.892
Chi 3 Ch
0
Dipole X
-0.5758-0.92838
Dipole Y
2.063852.2454
Dipole Z
-0.395790.40593
Iac Mean
1.48068
In Ch Ikey
FTODBIPDTXRIGS-ZDUSSCGKSA-N
Is Chiral
0
Ob Score
2.2072.2072117532.20721251.6119181751.611918;2.20721251.612
Suppress
01
Tcm Name
槲寄生田野蒿
Admet Bbb
-0.97
Chi V 3 C
0.63571
Chi V 3 P
3.56053
Es Sum D O
12.22
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
53.3045
Jurs Rasa
0.570110.57328
Jurs Rncg
0.16553
Jurs Rncs
8.6556
Jurs Rpcg
0.19132
Jurs Rpcs
1.340071.38628
Jurs Rpsa
0.426710.42988
Jurs Sasa
474.06476.074
Jurs Tasa
270.268272.925
Jurs Tpsa
203.149203.792
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
82.89883.2747
Shadow Xz
41.341.9716
Shadow Yz
25.100327.3548
Shadow Nu
3.44843.46306
Tcm Name2
HU JI SHENGTIAN YE HAO
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/3893.mol2/TCM_database/2003_3d_all/5661.mol2
Reference
1434661, 1434, 1521, 4626, 5171;661
Chi V 3 Ch
0
Dipole Mag
2.178912.46343
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
28.912
Es Sum Ss O
10.751
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.831
Kappa 2 Am
5.6005
Kappa 3 Am
2.68935
Num Hdonors
3
Num Chains
6
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
7.058
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.624
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.282
Es Sum S Ch3
1.427
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-186.161-190.59
Jurs Dpsa 3
82.309282.3985
Jurs Fnsa 1
0.696340.70016
Jurs Fnsa 2
-1.51741-1.52574
Jurs Fnsa 3
-0.15304-0.15381
Jurs Fpsa 1
0.299830.30365
Jurs Fpsa 2
0.267380.27078
Jurs Fpsa 3
0.019860.02
Jurs Pnsa 1
330.11333.332
Jurs Pnsa 2
-719.343-726.363
Jurs Pnsa 3
-72.8543-72.915
Jurs Ppsa 1
142.742143.95
Jurs Ppsa 3
9.454949.48352
Jurs Wnsa 1
156.492158.69
Jurs Wnsa 2
-341.012-345.802
Jurs Wnsa 3
-34.5661-34.684
Jurs Wpsa 1
67.955768.2407
Jurs Wpsa 3
4.495754.50124
Num Pi Bonds
0
Tcm Name En
Campestral MugwortCoIored MistIetoe
Admet Psa 2 D
97.607
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
3
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.04
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.588
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
2.357
Admet Ext Ppb
-4.6488
Drug Likeness
0.789
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
1
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.390493.45768
Shadow Xyfrac
0.658340.70232
Shadow Xzfrac
0.753740.75869
Shadow Yzfrac
0.736430.74574
Strain Energy
34.7835.41
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
302.079
Molecular Sasa
473.901
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.700913.8866
Shadow Ylength
8.49989.23234
Shadow Zlength
3.973124.00992
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular Savol
420.882
Molecule Weight
302.3
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
1.06122
Admet Solubility
-3.173
Canonical Smiles
COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
Herb Alias Names
Homoeriodictyol446-71-9(-)-HomoeriodictyolEriodictyonone5,7,4'-Trihydroxy-3'-methoxyflavanoneEriodictyol 3'-methyl etherUNII-EHE7H3705CEHE7H3705CCHEBI:74960EINECS 207-173-3
Minimized Energy
3.473.54
Molecular Weight
302.080
Molecular Volume
231.86235.64
Molecular Weight
302.279302.28
Molecule Formula
C16H14O6
Num Macro Chains
0
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2970.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.187
Admet Ext Hepatotoxic
-3.3543
Admet Unknown Alog P98
0
Molecular Surface Area
286.11
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.341
Admet Ext Ppb Applicability#Md
10.1421
Fda Maximum Daily Dose (Fdamdd)
0.906
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.1353
Admet Ext Ppb Applicability#Mdpvalue
0.86728
Molecular Fractional Polar Surface Area
0.336
Admet Ext Hepatotoxic Applicability#Md
10.4762
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.028613
Quantitative Estimate Of Drug Likeness（Qed）
0.789