Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21340
- Core Entity Id
- 26907
- Source Entity Count
- 1
- Preferred Name
- Hesperetin
- Name En
- Pubchem Id
- 72281
- Smiles Canonical
- COc1ccc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O
- Molecular Formula
- C16H14O6
- Molecular Weight
- 302.2820
- Inchikey
- AIONOLUJZLIMTK-AWEZNQCLSA-N
- Inchi
- InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)O
- Cas Id
- 520-33-2
- Ob Score
- 70.3120
- 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
- 229.1200
- Alogp
- 2.3570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hesperetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hesperetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hesperetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hesperetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
柠檬;枳壳;甜橙;无核蜜桔;荆芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NING MENG;TIAN CHENG;WU HE MI JU;JING JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lemon ;ZHI KE;Sweet Orange;Satsuma;FineIeaf Schizonepeta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-hesperetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-hesperetin
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-hesperetin
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochroman-7-olate
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-hesperetin
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',5,7-Trihydroxy-4'-methoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',5,7-Trihydroxy-4'-methoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',5,7-Trihydroxy-4'-methoxyflavanone
Role
alias
Source
TCMBank
Preferred
No
Name
41001-90-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
41001-90-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,3'-Trihydroxy-4'-methoxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,3'-Trihydroxy-4'-methoxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
520-33-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
520-33-2
Role
alias
Source
HERB_v2
Preferred
No
Name
520-33-2
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001413
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000087
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000186
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000168
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002808
Role
alias
Source
TCMBank
Preferred
No
Name
C01709
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-520-33-2
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28230
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:61249
Role
alias
Source
TCMBank
Preferred
No
Name
Cyanidanon 4'-methyl ether 1626
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyanidanon 4'-methyl ether 1626
Role
alias
Source
itcmdb_public
Preferred
No
Name
DivK1c_001039
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-290-2
Role
alias
Source
TCMBank
Preferred
No
Name
Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN) (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
H4125_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Hesperitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hesperitin
Role
alias
Source
HERB_v2
Preferred
No
Name
IDI1_001039
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001039
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000661
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003229
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005797
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002028
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002311
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000661
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016482-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016482-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142415-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142415-02
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_001039
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 57654
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_828704
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000124
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000124
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000124
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000124
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_908
Role
alias
Source
TCMBank
Preferred
No
Name
SBB005936
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066605.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000148
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001745
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002107
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM310012
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001793
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001104
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001935
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000683
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000181
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00238
Role
alias
Source
TCMBank
Preferred
No
Name
YSO2
Role
alias
Source
TCMBank
Preferred
No
Name
YSO2
Role
alias
Source
itcmdb_public
Preferred
No
Name
YSO2
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC00039092
Role
alias
Source
TCMBank
Preferred
No
Name
hesperetin anion
Role
alias
Source
TCMBank
Preferred
No
Name
hesperetin(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
3',5,7-trihydroxy-4'-methoxyflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dandelion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
hesperitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
香橼;蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus wilsonii Tanaka;Taraxacum mongolicum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
XIANG YUAN;Dandelion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5.理气药(22-22);2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
柠檬;枳壳;甜橙;无核蜜桔;荆芥苦蔘NING MENG;TIAN CHENG;WU HE MI JU;JING JIELemon ;ZHI KE;Sweet Orange;Satsuma;FineIeaf SchizonepetaSophora flavescens(-)-hesperetin(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-chromen-4-one(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromanone(2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxochroman-7-olate(2S)-hesperetin(S)-2,3-Dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone(S)-2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one(S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one3',5,7-Trihydroxy-4'-methoxyflavanone41001-90-54H-1-Benzopyran-4-one, 2,3-dihydro-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)- (9CI)5,7,3'-Trihydroxy-4'-methoxyflavanone520-33-2AIDS-001413BCBcMAP01_000087BPBio1_000186BSPBio_000168BSPBio_002808C01709CAS-520-33-2CHEBI:28230CHEBI:61249Cyanidanon 4'-methyl ether 1626DivK1c_001039EINECS 208-290-2Flavanone, 3',5,7-trihydroxy-4'-methoxy- (VAN) (8CI)H4125_SIGMAHesperitinIDI1_001039KBio1_001039KBio2_000661KBio2_003229KBio2_005797KBio3_002028KBioGR_002311KBioSS_000661NCGC00016482-01NCGC00016482-02NCGC00142415-01NCGC00142415-02NINDS_001039NSC 57654Oprea1_828704Prestwick0_000124Prestwick1_000124Prestwick2_000124Prestwick3_000124Prestwick_908SBB005936SDCCGMLS-0066605.P001SMP1_000148SPBio_001745SPBio_002107SPECTRUM310012Spectrum2_001793Spectrum3_001104Spectrum4_001935Spectrum5_000683Spectrum_000181TNP00238YSO2ZINC00039092hesperetin anionhesperetin(1-)5.理气药(22-22)qi-regulating medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal蒲公英Taraxacum mongolicumDandelion2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal香橼;蒲公英Citrus wilsonii Tanaka;Taraxacum mongolicumXIANG YUAN;Dandelion5.理气药(22-22);2.清热药(64-64)
Cross References
Trusted external identifiers retained for this final record.
Cas
520-33-2
Hit
C0118
Herb
HBIN029190
Npass
NPC302950
Tcmid
9455
Tcmsp
MOL002341
Sym Map
SMIT04602SMIT15739
Tcm Id
1031910320130541305513056130571305813059130601306113062130631306413065130661457414575149321493316455182691827018271182721827322852228532285422855
Pub Chem
72281
Tcmbank
TCMBANKIN036826TCMBANKIN057636TCMBANKIN016819TCMBANKIN057686
Etcm Ingredient
3',5,7-trihydroxy-4'-methoxyflavanonehesperitin
Itcmdb Generated
ITX-INGREDIENT-6A9B5001EEC3ITX-INGREDIENT-757B8B3925FBITX-INGREDIENT-EC043BCF4FACITX-INGREDIENT-8B5C5BCE6DCDITX-INGREDIENT-F7861CF6478D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.66353
Jx
1.90903
Jy
2.00792
Bic
0.73948
Cic
0.79589
Phi
3.77549
Sic
0.82152
Log D
2.225
Sc 0
22
Sc 1
24
Sc 2
35
Alog P
2.357
Chi 0
15.853
Chi 1
10.4904
Chi 2
9.81879
In Ch I
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Mol Wt
302.2819999999999
Pmi X
115.64117.69
Cas Id
520-33-2
Energy
38.4639.17
Sc 3 C
9
Sc 3 P
47
Smiles
c1(O[H])c([H])c(O[C@@]([H])(c2c([H])c(O[H])c(OC([H])([H])[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(OC([H])([H])[H])c(O[H])c2[H])C([H])([H])C3=O)c3c(O[H])c1[H]
Zagreb
118
37 Flag
37
Chi 3 C
1.77355
Chi 3 P
8.19633
Chi V 0
11.7376
Chi V 1
6.62035
Chi V 2
5.00311
C Count
16
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.44047
Mol Log P
2.518500000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.892
Chi 3 Ch
0
Dipole X
-2.744580.36528
Dipole Y
0.554462.2303
Dipole Z
-0.23861-0.29408
Iac Mean
1.48068
In Ch Ikey
AIONOLUJZLIMTK-AWEZNQCLSA-N
Is Chiral
0
Ob Score
70.31270.3120888170.312089
Suppress
1
Tcm Name
柠檬;枳壳;甜橙;无核蜜桔;荆芥苦蔘
Admet Bbb
-0.97
Chi V 3 C
0.63571
Chi V 3 P
3.55966
Es Sum D O
12.2
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
0.572250.5738
Jurs Rncg
0.16553
Jurs Rncs
8.69106
Jurs Rpcg
0.19132
Jurs Rpcs
1.38627
Jurs Rpsa
0.426190.42774
Jurs Sasa
476.931478.166
Jurs Tasa
272.925274.374
Jurs Tpsa
203.792204.006
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.232183.3256
Shadow Xz
43.285744.2398
Shadow Yz
25.534925.7442
Shadow Nu
3.570593.66534
Tcm Name2
NING MENG;TIAN CHENG;WU HE MI JU;JING JIE
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/hesperetin.mol2/TCM_database/2003_3d_all/3811.mol2
Reference
2900
Chi V 3 Ch
0
Dipole Mag
0.726183.54455
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
29.102
Es Sum Ss O
10.658
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
7.101
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.543
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.293
Es Sum S Ch3
1.441
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-187.851-189.998
Jurs Dpsa 3
82.468782.5297
Jurs Fnsa 1
0.696420.69918
Jurs Fnsa 2
-1.5176-1.52361
Jurs Fnsa 3
-0.15251-0.15324
Jurs Fpsa 1
0.300810.30357
Jurs Fpsa 2
0.268250.27071
Jurs Fpsa 3
0.019810.01996
Jurs Pnsa 1
333.009333.464
Jurs Pnsa 2
-725.66-726.653
Jurs Pnsa 3
-72.9221-73.0812
Jurs Ppsa 1
143.467145.157
Jurs Ppsa 3
9.44859.54661
Jurs Wnsa 1
159.039159.233
Jurs Wnsa 2
-346.563-346.986
Jurs Wnsa 3
-34.8547-34.8688
Jurs Wpsa 1
68.423669.4092
Jurs Wpsa 3
4.506284.56486
Num Pi Bonds
0
Tcm Name En
Lemon ;ZHI KE;Sweet Orange;Satsuma;FineIeaf Schizonepeta Sophora flavescens
Level1 Name
2.清热药(64-64)5.理气药(22-22)
Level2 Name
2.清热燥湿药(10-10)
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
0.024
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.614
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
-4.8989
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
3.520073.53322
Shadow Xyfrac
0.638730.66287
Shadow Xzfrac
0.756750.75902
Shadow Yzfrac
0.723330.72613
Strain Energy
34.8335.55
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
14.269714.6381
Shadow Ylength
8.799198.91188
Shadow Zlength
3.993653.99643
Level1 Name En
heat-clearing medicinalqi-regulating medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=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
1.45295
Admet Solubility
-3.157
Canonical Smiles
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O
Herb Alias Names
Hesperitin520-33-23',5,7-Trihydroxy-4'-methoxyflavanone(-)-hesperetin(S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-oneYSO241001-90-55,7,3'-Trihydroxy-4'-methoxyflavanoneCyanidanon 4'-methyl ether 1626
Minimized Energy
3.623.63
Molecular Weight
302.080
Molecular Volume
229.12230.49
Molecular Weight
302.279
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
4602.0
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
-2.175
Admet Ext Hepatotoxic
-1.52885
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)
0.908
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
0.0000011e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.028613
Quantitative Estimate Of Drug Likeness（Qed）
0.789