Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 9Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10349
- Core Entity Id
- 14664
- Source Entity Count
- 1
- Preferred Name
- Biflorin
- Name En
- Pubchem Id
- 441959
- Smiles Canonical
- Cc1cc(=O)c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1
- Molecular Formula
- C16H18O9
- Molecular Weight
- 354.3110
- Inchikey
- XTZWWMZDVUKEDJ-SPEJKDPOSA-N
- Inchi
- InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1
- Isomeric Smiles
- CC1=CC(=O)C2=C(O1)C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- 89701-85-9
- Ob Score
- 16.7060
- Mol Logp
- -0.9725
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3980
- Polar Surface Area
- 156.9100
- Molecular Volume
- 260.6700
- Alogp
- -0.9740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Biflorin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-glucosidase inhibitor
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-glucosidase inhibitor
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Biflorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Biflorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Biflorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Biflorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Biflorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
全能花;岗松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
贯众
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QUAN NENG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dryopteris Crassirhizoma
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Twoflower Pancratium; Northern Pitch Pine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-methyl-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-methyl-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone
Role
alias
Source
TCMBank
Preferred
No
Name
6,9-dimethyl-3-(4-methyl-3-pentenyl)naphtho(1,8-bc)pyran-7,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,9-dimethyl-3-(4-methyl-3-pentenyl)naphtho(1,8-bc)pyran-7,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6beta-C-Glucopyranosyl-5,7-dihydroxy-2-methylchromone
Role
alias
Source
TCMBank
Preferred
No
Name
89701-85-9
Role
alias
Source
TCMBank
Preferred
No
Name
89701-85-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
89701-85-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Biflorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Biflorin
Role
alias
Source
HERB_v2
Preferred
No
Name
C08996
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3094
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3094
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331689
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331689
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosa I Banuelos
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosa I Banuelos
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Glucosidase inhibitor CB-2
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Glucosidase inhibitor CB-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
biflorin
Role
alias
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
Aliases
Additional names normalized into the restored final schema.
Alpha-glucosidase inhibitor全能花;岗松贯众QUAN NENG HUADryopteris CrassirhizomaTwoflower Pancratium; Northern Pitch Pine5,7-dihydroxy-2-methyl-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]-4-chromenone5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-4-one5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]chromone6,9-dimethyl-3-(4-methyl-3-pentenyl)naphtho(1,8-bc)pyran-7,8-dione6beta-C-Glucopyranosyl-5,7-dihydroxy-2-methylchromone89701-85-9C08996CHEBI:3094DTXSID00331689Rosa I Banuelosalpha-Glucosidase inhibitor CB-22.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
89701-85-9
Herb
HBIN015530HBIN018497
Npass
NPC10097NPC222130
Tcmid
236933036
Tcmsp
MOL013322
Sym Map
SMIT13988
Pub Chem
441959
Tcmbank
TCMBANKIN041140TCMBANKIN055241
Etcm Ingredient
Biflorin
Itcmdb Generated
ITX-INGREDIENT-796C8C2F753BITX-INGREDIENT-DD6B347ADB0A
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.07327
Jx
1.99902
Jy
2.12805
Bic
0.81465
Cic
0.57058
Phi
4.74982
Sic
0.87713
Log D
-0.975
Sc 0
25
Sc 1
27
Sc 2
41
Type
Other ingredients
Alog P
-0.974
Chi 0
18.4637
Chi 1
11.7561
Chi 2
11.186
In Ch I
InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3/t9-,12-,14+,15-,16+/m1/s1
Mol Wt
354.311
Pmi X
179.113179.497
Energy
25.4529.96
Sc 3 C
12
Sc 3 P
58
Smiles
c1(O[H])c(C(=O)C([H])=C(C([H])([H])[H])O2)c2c([H])c(O[H])c1[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3c1([C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c(O[H])c(C(=O)C([H])=C(C([H])([H])[H])O3)c3c([H])c1O[H]
Zagreb
136
37 Flag
37
Chi 3 C
2.22151
Chi 3 P
9.89779
Chi V 0
13.1566
Chi V 1
7.55677
Chi V 2
6.00189
C Count
16
Kappa 1
19.7531
Kappa 2
7.55264
Kappa 3
3.45303
Mol Log P
-0.9724800000000002
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
83.688
Chi 3 Ch
0
Dipole X
-2.5147-2.5326
Dipole Y
8.741378.80415
Dipole Z
-0.22761-0.23128
Iac Mean
1.52886
In Ch Ikey
XTZWWMZDVUKEDJ-SPEJKDPOSA-N
Is Chiral
0
Ob Score
16.70616.70628916.70628939
Suppress
0
Tcm Name
全能花;岗松贯众
Chi V 3 C
0.91328
Chi V 3 P
4.310574.31058
Es Sum D O
12.15
Es Sum T N
0
E Adj Equ
369.865
E Adj Mag
521.319
Hba Count
3
Hbd Count
6
Iac Total
65.7414
Jurs Rasa
0.485130.48772
Jurs Rncg
0.1208
Jurs Rncs
5.151535.17742
Jurs Rpcg
0.14821
Jurs Rpcs
1.002321.03811
Jurs Rpsa
0.512270.51486
Jurs Sasa
492.377495.704
Jurs Tasa
238.869241.768
Jurs Tpsa
253.508253.936
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
91.974892.0068
Shadow Xz
48.563248.7756
Shadow Yz
31.407831.7915
Shadow Nu
3.527613.53232
Tcm Name2
QUAN NENG HUA
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/贯众/Structure/Biflorin.mol2/TCM_database/2003_3d_all/899.mol2
Reference
658, 1895
Chi V 3 Ch
0
Dipole Mag
9.10379.15916
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
59.817
Es Sum Ss O
10.629
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.1116
Kappa 2 Am
6.55632
Kappa 3 Am
2.90234
Num Hdonors
6
Num Chains
9
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
1.083
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.847
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.148
Es Sum Dss C
-0.293
Es Sum S Ch3
1.528
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-146.457-148.927
Jurs Dpsa 3
105.045105.41
Jurs Fnsa 1
0.647720.65123
Jurs Fnsa 2
-2.11016-2.12158
Jurs Fnsa 3
-0.18893-0.18989
Jurs Fpsa 1
0.348760.35227
Jurs Fpsa 2
0.453980.45855
Jurs Fpsa 3
0.023460.02371
Jurs Pnsa 1
320.652321.081
Jurs Pnsa 2
-1044.62-1046.01
Jurs Pnsa 3
-93.4928-93.6525
Jurs Ppsa 1
171.725174.623
Jurs Ppsa 3
11.552611.757
Jurs Wnsa 1
157.882159.161
Jurs Wnsa 2
-514.345-518.512
Jurs Wnsa 3
-46.0337-46.4239
Jurs Wpsa 1
84.553586.5616
Jurs Wpsa 3
5.688255.82801
Num Pi Bonds
0
Tcm Name En
Dryopteris CrassirhizomaTwoflower Pancratium; Northern Pitch Pine
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
160.054
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.669
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.718
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
6
Admet Alog P98
-0.974
Admet Ext Ppb
-12.5755
Drug Likeness
0.398
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
9
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.476683.4794
Shadow Xyfrac
0.609870.61622
Shadow Xzfrac
0.730810.73258
Shadow Yzfrac
0.743040.74363
Strain Energy
23.5127.96
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
354.095
Molecular Sasa
501.847
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.302215.344
Shadow Ylength
9.757299.82863
Shadow Zlength
4.332054.34967
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Molecular Savol
442.609
Molecule Weight
354.34
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.320104
Admet Solubility
-1.191
Canonical Smiles
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
Biflorin89701-85-9Rosa I Banuelosalpha-Glucosidase inhibitor CB-2CHEBI:30945,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-oneDTXSID003316896,9-dimethyl-3-(4-methyl-3-pentenyl)naphtho(1,8-bc)pyran-7,8-dione5,7-dihydroxy-2-methyl-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one5,7-dihydroxy-2-methyl-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one
Minimized Energy
1.942
Molecular Weight
354.100
Molecular Volume
260.67261.7
Molecular Weight
354.309
Num Macro Chains
0
Molecular Formula
C16H18O9
Molecular Formula
C16H18O9
Molecular Formula
C16H18O9
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
268.561
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-0.714
Admet Ext Hepatotoxic
-1.65025
Admet Unknown Alog P98
0
Molecular Surface Area
326.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
156.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.535
Admet Ext Ppb Applicability#Md
13.277
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
17.6866
Admet Ext Ppb Applicability#Mdpvalue
0.002082
Molecular Fractional Polar Surface Area
0.48
Admet Ext Hepatotoxic Applicability#Md
11.6297
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000693
Quantitative Estimate Of Drug Likeness（Qed）
0.398