ITCMDBv1
IngredientID 2624

Sakuranin

C16H14O5

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Herb: 11Ingredient: 1Reference: 1Target: 15Links: 27
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2624
Core Entity Id
6105
Source Entity Count
1
Preferred Name
Sakuranin
Name En
Pubchem Id
49798152
Smiles Canonical
CC(=O)C1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)O
Molecular Formula
C16H14O5
Molecular Weight
286.2830
Inchikey
DJOJDHGQRNZXQQ-AWEZNQCLSA-N
Inchi
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
Isomeric Smiles
COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)O
Cas Id
529-39-5
Ob Score
17.0388
Mol Logp
0.2860
Num H Donors
2
Num H Acceptors
10
Num Rotatable Bonds
2
Drug Likeness
0.4310
Polar Surface Area
75.9800
Molecular Volume
221.9200
Alogp
2.5990

Names

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

Name
Sakuranin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(S)-Sakuranetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(S)-Sakuranetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(s)-sakuranetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(s)-sakuranetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-o-methylnaringenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-o-methylnaringenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-o-methylnaringenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sakuranetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sakuranetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sakuranetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sakuranetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sakuranin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sakuranin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sakuranin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sakuranetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sakuranin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
sakuranin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
樱花素
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Betula sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YING TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FaIsesour Cherry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(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)-2-(4-hydroxyphenyl)-7-methoxy-5-[(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)-sakuranetin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-sakuranetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-(beta-D-Glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-(beta-D-Glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2957-21-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2957-21-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5-Dihydroxy-7-methoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5-Dihydroxy-7-methoxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
4',5-Dihydroxy-7-methoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,4'-Dihydroxy-7-methoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,4'-Dihydroxy-7-methoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
529-39-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-39-5
Role
alias
Source
HERB_v2
Preferred
No
Name
59YX7QWM4S
Role
alias
Source
HERB_v2
Preferred
No
Name
59YX7QWM4S
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Methylnaringenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Methylnaringenin
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1LGHGY
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-19902
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28927
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28927
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81054
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81054
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 407308
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 407308
Role
alias
Source
HERB_v2
Preferred
No
Name
Naringenin 7-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Naringenin 7-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14410473
Role
alias
Source
TCMBank
Preferred
No
Name
Sakuranetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sakuranetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3O38P61299
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3O38P61299
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-59YX7QWM4S
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-59YX7QWM4S
Role
alias
Source
HERB_v2
Preferred
No
Name
ZB010901
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC338283
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(S)-Sakuranetin7-o-methylnaringeninSakuranetin樱花素Betula sp.YING TAOFaIsesour Cherry(2R)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one(2S)-2-(4-hydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one(2S)-sakuranetin(S)-5-(beta-D-Glucopyranosyloxy)-2,3-dihydro-2-(4-hydroxyphenyl)-7-methoxy-4H-1-benzopyran-4-one(S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one2957-21-34',5-Dihydroxy-7-methoxyflavanone5,4'-Dihydroxy-7-methoxyflavanone529-39-559YX7QWM4SAC1LGHGYAJ-19902CHEBI:28927CHEBI:81054NSC 407308Naringenin 7-methyl etherSCHEMBL14410473UNII-3O38P61299UNII-59YX7QWM4SZB010901ZINC338283

Cross References

Trusted external identifiers retained for this final record.

Cas
529-39-5
Hit
C0382
Herb
HBIN006520HBIN013417HBIN042832HBIN042833HBIN044673
Npass
NPC200461NPC222342NPC469764
Tcmid
191571915933003
Tcmsp
MOL013424MOL013425
Sym Map
SMIT14074SMIT14075SMIT17543
Tcm Id
2143721438
Pub Chem
49798152547585737357173607
Tcmbank
TCMBANKIN000036TCMBANKIN020526TCMBANKIN025723TCMBANKIN045716TCMBANKIN057154
Etcm Ingredient
(S)-SakuranetinSakuranetinsakuranin
Itcmdb Generated
ITX-INGREDIENT-4772146E18D0ITX-INGREDIENT-4E4D08ACC312ITX-INGREDIENT-6ED6E790384EITX-INGREDIENT-B737864C2DCAITX-INGREDIENT-CEF380D8C68AITX-INGREDIENT-DFE6DAE34F3F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.72565
Jx
1.92294
Jy
2.01644
Bic
0.75926
Cic
0.66666
Phi
3.56642
Sic
0.84821
Log D
2.597
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.599
Chi 0
14.9828
Chi 1
10.0797
Chi 2
9.28911
In Ch I
InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1InChI=1S/C22H24O10/c1-29-12-6-15-18(13(25)8-14(30-15)10-2-4-11(24)5-3-10)16(7-12)31-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,14,17,19-24,26-28H,8-9H2,1H3/t14-,17+,19+,20-,21+,22+/m0/s1
Mol Wt
286.283448.4240000000001
Pmi X
127.206
Cas Id
529-39-5
Energy
38.08
Sc 3 C
8
Sc 3 P
44
Smiles
CC(=O)C1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OCOC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OCOC1=CC2=C(C(=O)CC(O2)C3=CC=C(C=C3)O)C(=C1)OC4C(C(C(C(O4)CO)O)O)Oc1(OC([H])([H])[H])c([H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])C([H])([H])C3=O)c3c(O[H])c1[H]
Zagreb
112
Chi 3 C
1.57531
Chi 3 P
7.78422
Chi V 0
11.3677
Chi V 1
6.48008
Chi V 2
4.84498
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.3471
Mol Log P
0.28599999999999942.812900000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
75.198
Chi 3 Ch
0
Dipole X
1.72481
Dipole Y
3.34317
Dipole Z
-0.3368
Iac Mean
1.44606
In Ch Ikey
DJOJDHGQRNZXQQ-AWEZNQCLSA-NNEPMMBQHELYZIW-YMTXFHFDSA-N
Is Chiral
0
Ob Score
17.03883917.0388390317.03939.599
Suppress
0
Tcm Name
樱花素
Admet Bbb
-0.566
Chi V 3 C
0.58027
Chi V 3 P
3.4743
Es Sum D O
12.226
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
3
Hbd Count
2
Iac Total
50.6123
Jurs Rasa
0.65174
Jurs Rncg
0.19087
Jurs Rncs
9.98041
Jurs Rpcg
0.22456
Jurs Rpcs
1.57291
Jurs Rpsa
0.34825
Jurs Sasa
462.117
Jurs Tasa
301.183
Jurs Tpsa
160.934
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
80.2197
Shadow Xz
41.8402
Shadow Yz
29.5763
Shadow Nu
3.47085
Tcm Name2
Betula sp.YING TAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/7462.mol2/TCM_database/2007_3d_all/19174.mol2
Reference
6, 6586, 658, 4092, 5201
Chi V 3 Ch
0
Dipole Mag
3.77693
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
19.23
Es Sum Ss O
10.877
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9114
Kappa 2 Am
5.38372
Kappa 3 Am
2.5949
Num Hdonors
25
Num Chains
5
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
9.472
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.713
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.186
Es Sum S Ch3
1.475
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-189.675
Jurs Dpsa 3
68.388
Jurs Fnsa 1
0.70522
Jurs Fnsa 2
-1.33351
Jurs Fnsa 3
-0.12959
Jurs Fpsa 1
0.29477
Jurs Fpsa 2
0.22395
Jurs Fpsa 3
0.0184
Jurs Pnsa 1
325.896
Jurs Pnsa 2
-616.233
Jurs Pnsa 3
-59.884
Jurs Ppsa 1
136.221
Jurs Ppsa 3
8.50399
Jurs Wnsa 1
150.602
Jurs Wnsa 2
-284.772
Jurs Wnsa 3
-27.6734
Jurs Wpsa 1
62.9499
Jurs Wpsa 3
3.92983
Num Pi Bonds
0
Tcm Name En
FaIsesour Cherry
Admet Psa 2 D
76.791
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.136
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.448
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
2.599
Admet Ext Ppb
-4.32964
Drug Likeness
0.4310.887
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
105
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.19529
Shadow Xyfrac
0.57422
Shadow Xzfrac
0.75102
Shadow Yzfrac
0.73482
Strain Energy
34.33
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
286.084
Molecular Sasa
464.266
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9056
Shadow Ylength
10.0463
Shadow Zlength
4.00638
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=C2C(=O)C[C@H](OC2=C1)C3=CC=C(C=C3)O)OCOC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
411.75
Molecule Weight
448.46
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.819452
Admet Solubility
-3.389
Canonical Smiles
COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=C(C=C3)O)OCOC1=CC2=C(C(=O)CC(O2)C3=CC=C(C=C3)O)C(=C1)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
2957-21-3(2S)-sakuranetin(S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-oneNaringenin 7-methyl ether7-O-Methylnaringenin4',5-Dihydroxy-7-methoxyflavanone5,4'-Dihydroxy-7-methoxyflavanoneCHEBI:28927UNII-3O38P61299
Minimized Energy
3.75
Molecular Weight
286.080448.140
Molecular Volume
221.92
Molecular Weight
286.279286.28 g/mol298.29 g/mol448.42
Num Macro Chains
0
Molecular Formula
C16H14O5C22H24O10
Molecular Formula
C16H14O5C17H14O5C22H24O10
Molecular Formula
C16H14O5C22H24O10
Num Rotatable Bonds
25
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.716
Admet Ext Hepatotoxic
-2.34012
Admet Unknown Alog P98
0
Molecular Surface Area
274.82
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.98
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.272
Admet Ext Ppb Applicability#Md
9.81316
Fda Maximum Daily Dose (Fdamdd)
0.0180.3920.861
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.9539
Admet Ext Ppb Applicability#Mdpvalue
0.941394
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
11.5851
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003256
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000819
Quantitative Estimate Of Drug Likeness（Qed）
0.4310.887