ITCMDBv1
IngredientID 2834

(2s)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one

C22H24O11

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Herb: 1Ingredient: 1Target: 14Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2834
Core Entity Id
6338
Source Entity Count
1
Preferred Name
(2s)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one
Name En
Pubchem Id
21629877
Smiles Canonical
COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Molecular Formula
C22H24O11
Molecular Weight
464.4230
Inchikey
KZQCCKUDYVSOLC-YMTXFHFDSA-N
Inchi
InChI=1S/C22H24O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Cas Id
14982-11-7
Ob Score
7.6920
Mol Logp
-0.0084
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
5
Drug Likeness
0.3510
Polar Surface Area
175.3700
Molecular Volume
346.0800
Alogp
0.4270

Names

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

Name
(2S)-5-Hydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychroman-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
14982-11-7
Role
alias
Source
HERB_v2
Preferred
No
Name
14982-11-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761841
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761841
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1086150
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1086150
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8218
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8218
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homoeriodictyol 7-O-
Role
alias
Source
HERB_v2
Preferred
No
Name
Homoeriodictyol 7-O-??-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Homoeriodictyol 7-O-??-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homoeriodictyol 7-O-beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Homoeriodictyol 7-O-beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homoeriodictyol 7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Homoeriodictyol 7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Homoeriodictyol 7-O-|A-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23951918
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23951918
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Methyl Eriodictyol-7-O-Beta-D-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-Methyl eriodictyol-7-O-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-methyl eriodictyol-7-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-methyl eriodictyol-7-o-β-d-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
4',5-Dihydroxy-3'-methoxy-7-(beta-D-glucopyranosyloxy)flavanone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSYDS
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL20437863
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chroman-4-one(2S)-5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chroman-4-one(2S)-5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chroman-4-one(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromanone14982-11-7A-D-glucosideAKOS040761841CHEMBL1086150HY-N8218Homoeriodictyol 7-O-Homoeriodictyol 7-O-??-D-glucosideHomoeriodictyol 7-O-beta-D-glucosideHomoeriodictyol 7-O-glucosideHomoeriodictyol 7-O-|A-D-glucosideSCHEMBL239519183'-Methyl Eriodictyol-7-O-Beta-D-Glucoside3'-methyl eriodictyol-7-o-β-d-glucoside4',5-Dihydroxy-3'-methoxy-7-(beta-D-glucopyranosyloxy)flavanone5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-oneAC1NSYDSSCHEMBL20437863

Cross References

Trusted external identifiers retained for this final record.

Cas
14982-11-7
Herb
HBIN006768HBIN008940
Npass
NPC236934NPC280019
Tcmid
1441131617
Tcmsp
MOL000349MOL000337
Sym Map
SMIT02969SMIT02958SMIT16616SMIT19362
Pub Chem
216298775319642
Tcmbank
TCMBANKIN036468TCMBANKIN044725
Etcm Ingredient
(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one3'-Methyl eriodictyol-7-O-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-45411151665EITX-INGREDIENT-FC1D1EF30536

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.1044
Jx
1.52568
Jy
1.6288
Bic
0.75639
Cic
0.93998
Phi
6.88391
Sic
0.81365
Log D
0.416
Sc 0
33
Sc 1
36
Sc 2
53
Type
Other ingredients
Alog P
0.427
Chi 0
23.8611
Chi 1
15.7268
Chi 2
14.5568
In Ch I
InChI=1S/C22H24O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-6,14,17,19-25,27-29H,7-8H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
Mol Wt
464.4230000000001
Pmi X
270.541
Cas Id
14982-11-7
Energy
44.49
Sc 3 C
14
Sc 3 P
73
Smiles
COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Zagreb
178
Chi 3 C
2.59969
Chi 3 P
12.9856
Chi V 0
17.4896
Chi V 1
10.1404
Chi V 2
7.79574
Kappa 1
26.0741
Kappa 2
10.9477
Kappa 3
5.40439
Mol Log P
-0.008400000000000296
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
109.323
Chi 3 Ch
0
Dipole X
-0.7588
Dipole Y
3.06609
Dipole Z
0.60775
Iac Mean
1.51358
In Ch Ikey
KZQCCKUDYVSOLC-YMTXFHFDSA-N
Is Chiral
0
Ob Score
7.6927.6920836777.692084
Suppress
0
Chi V 3 C
1.03919
Chi V 3 P
5.64997
Es Sum D O
12.711
Es Sum T N
0
E Adj Equ
529.358
E Adj Mag
713.16
Hba Count
5
Hbd Count
6
Iac Total
86.2744
Jurs Rasa
0.50379
Jurs Rncg
0.09777
Jurs Rncs
3.79226
Jurs Rpcg
0.11757
Jurs Rpcs
0.85191
Jurs Rpsa
0.4962
Jurs Sasa
648.652
Jurs Tasa
326.785
Jurs Tpsa
321.867
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
123.69
Shadow Xz
64.6893
Shadow Yz
35.3093
Shadow Nu
4.30535
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/5662.mol2
Reference
1434
Chi V 3 Ch
0
Dipole Mag
3.21653
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
59.52
Es Sum Ss O
21.853
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.8544
Kappa 2 Am
9.52317
Kappa 3 Am
4.56261
Num Hdonors
6
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.97
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.198
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.385
Es Sum S Ch3
1.39
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-214.871
Jurs Dpsa 3
136.863
Jurs Fnsa 1
0.66562
Jurs Fnsa 2
-2.67927
Jurs Fnsa 3
-0.18394
Jurs Fpsa 1
0.33437
Jurs Fpsa 2
0.54625
Jurs Fpsa 3
0.02705
Jurs Pnsa 1
431.761
Jurs Pnsa 2
-1737.91
Jurs Pnsa 3
-119.313
Jurs Ppsa 1
216.891
Jurs Ppsa 3
17.5502
Jurs Wnsa 1
280.063
Jurs Wnsa 2
-1127.3
Jurs Wnsa 3
-77.3925
Jurs Wpsa 1
140.686
Jurs Wpsa 3
11.384
Num Pi Bonds
0
Admet Psa 2 D
177.914
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
6
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.698
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.23
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
0.427
Admet Ext Ppb
-18.3672
Drug Likeness
0.351
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
11
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
4.00948
Shadow Xyfrac
0.59805
Shadow Xzfrac
0.71541
Shadow Yzfrac
0.73502
Strain Energy
41.57
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
464.132
Molecular Sasa
638.15
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.7307
Shadow Ylength
10.4822
Shadow Zlength
4.58281
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Molecular Savol
561.889
Molecule Weight
464.46
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.53967
Admet Solubility
-3.156
Canonical Smiles
COC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
Homoeriodictyol 7-O-glucoside14982-11-7Homoeriodictyol 7-O-beta-D-glucoside(2S)-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-oneHomoeriodictyol 7-O-|A-D-glucosideCHEMBL1086150SCHEMBL23951918HY-N8218Homoeriodictyol 7-O-??-D-glucosideAKOS040761841
Minimized Energy
2.92
Molecular Weight
464.130
Molecular Volume
346.08
Molecular Weight
464.42
Num Macro Chains
0
Molecular Formula
C22H24O11
Molecular Formula
C22H24O11
Molecular Formula
C22H24O11
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2958.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
280.623
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.048
Admet Ext Hepatotoxic
-6.41322
Admet Unknown Alog P98
0
Molecular Surface Area
430.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
175.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.439
Admet Ext Ppb Applicability#Md
12.6424
Fda Maximum Daily Dose (Fdamdd)
0.040
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.0809
Admet Ext Ppb Applicability#Mdpvalue
0.01767
Molecular Fractional Polar Surface Area
0.407
Admet Ext Hepatotoxic Applicability#Md
12.6314
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.351