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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6632
- Core Entity Id
- 10550
- Source Entity Count
- 1
- Preferred Name
- 5,7,3',5'-tetrahydroxyflavanonol-3-o-beta-d-glucoside
- Name En
- Pubchem Id
- 11968983
- Smiles Canonical
- O=c1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2cc(O)cc(O)c2)oc2cc(O)cc(O)c12
- Molecular Formula
- C21H22O12
- Molecular Weight
- 466.3950
- Inchikey
- SYVIYLGTLKEZQK-UOAGQJRXSA-N
- Inchi
- InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-10(25)5-12(14)31-19(20)7-1-8(23)3-9(24)2-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19?,20?,21+/m1/s1
- Isomeric Smiles
- C1=C(C=C(C=C1O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.9895
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2730
- Polar Surface Area
- 206.5900
- Molecular Volume
- 334.0800
- Alogp
- -0.3000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7,3',5'-Tetrahydroxyflavanonol-3-O-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7,3',5'-Tetrahydroxyflavanonol-3-O-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,3',5'-tetrahydroxyflavanonol-3-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,3',5'-tetrahydroxyflavanonol-3-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
三棱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN LENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Burreed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三棱SAN LENGCommon Burreed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011198
Npass
NPC150432
Tcmid
2109632031
Sym Map
SMIT17904
Pub Chem
11968983
Tcmbank
TCMBANKIN024254
Etcm Ingredient
5,7,3',5'-Tetrahydroxyflavanonol-3-O-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-D6B18532C0C5ITX-INGREDIENT-FB81BC6DEDBE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.89668
Jx
1.73671
Jy
1.85702
Bic
0.71375
Cic
1.1477
Phi
6.4133
Sic
0.77247
Log D
-0.935
Sc 0
33
Sc 1
36
Sc 2
54
Alog P
-0.3
Chi 0
24.0242
Chi 1
15.5994
Chi 2
14.9685
In Ch I
InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-10(25)5-12(14)31-19(20)7-1-8(23)3-9(24)2-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19?,20?,21+/m1/s1
Mol Wt
466.3950000000001
Pmi X
642.089
Energy
41.33
Sc 3 C
15
Sc 3 P
74
Smiles
c1(O[H])c([H])c(OC(c2c([H])c(O[H])c([H])c(O[H])c2[H])=C(O[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])O[H])O3)C4=O)c4c(O[H])c1[H]
Zagreb
180
Chi 3 C
2.92147
Chi 3 P
12.7591
Chi V 0
16.6913
Chi V 1
9.63718
Chi V 2
7.48067
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.25931
Mol Log P
-0.9895000000000003
Sc 3 Ch
0
Alog P Mr
107.859
Chi 3 Ch
0
Dipole X
3.72929
Dipole Y
1.11601
Dipole Z
0.23945
Iac Mean
1.54496
In Ch Ikey
SYVIYLGTLKEZQK-UOAGQJRXSA-N
Is Chiral
0
Tcm Name
三棱
Chi V 3 C
1.05598
Chi V 3 P
5.16483
Es Sum D O
13.251
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
4
Hbd Count
8
Iac Total
81.883
Jurs Rasa
0.41573
Jurs Rncg
0.09191
Jurs Rncs
2.58016
Jurs Rpcg
0.12764
Jurs Rpcs
0.92492
Jurs Rpsa
0.58426
Jurs Sasa
600.709
Jurs Tasa
249.738
Jurs Tpsa
350.971
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
120.61
Shadow Xz
47.6689
Shadow Yz
42.0532
Shadow Nu
3.05213
Tcm Name2
SAN LENG
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/8310.mol2
Reference
573
Chi V 3 Ch
0
Dipole Mag
3.90006
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
79.29
Es Sum Ss O
16.429
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.5642
Kappa 2 Am
8.98136
Kappa 3 Am
4.33306
Num Hdonors
8
Num Chains
11
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
5.175
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.598
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-2.026
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-318.606
Jurs Dpsa 3
142.342
Jurs Fnsa 1
0.76519
Jurs Fnsa 2
-3.27642
Jurs Fnsa 3
-0.21218
Jurs Fpsa 1
0.2348
Jurs Fpsa 2
0.41126
Jurs Fpsa 3
0.02478
Jurs Pnsa 1
459.657
Jurs Pnsa 2
-1968.17
Jurs Pnsa 3
-127.454
Jurs Ppsa 1
141.051
Jurs Ppsa 3
14.8873
Jurs Wnsa 1
276.12
Jurs Wnsa 2
-1182.3
Jurs Wnsa 3
-76.563
Jurs Wpsa 1
84.7308
Jurs Wpsa 3
8.9429
Num Pi Bonds
0
Tcm Name En
Common Burreed
Admet Psa 2 D
210.615
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
8
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.746
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.445
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
8
Admet Alog P98
-0.299
Admet Ext Ppb
-17.9481
Drug Likeness
0.273
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
3
Es Count S Ch3
0
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
12
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.89046
Shadow Xyfrac
0.65582
Shadow Xzfrac
0.68493
Shadow Yzfrac
0.69791
Strain Energy
38.8
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
464.095
Molecular Sasa
614.679
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.5746
Shadow Ylength
12.6184
Shadow Zlength
4.7752
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C=C1O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
545.155
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.74337
Admet Solubility
-3.849
Canonical Smiles
C1=C(C=C(C=C1O)O)C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
Minimized Energy
2.53
Molecular Weight
464.100
Molecular Volume
334.08
Molecular Weight
464.376
Num Macro Chains
0
Molecular Formula
C21H20O12
Molecular Formula
C21H20O12
Molecular Formula
C21H22O12
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
345.595
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.337
Admet Ext Hepatotoxic
-4.21035
Admet Unknown Alog P98
0
Molecular Surface Area
413.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
206.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.562
Admet Ext Ppb Applicability#Md
12.5775
Fda Maximum Daily Dose (Fdamdd)
0.028
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
18.8084
Admet Ext Ppb Applicability#Mdpvalue
0.021417
Molecular Fractional Polar Surface Area
0.499
Admet Ext Hepatotoxic Applicability#Md
10.649
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.017809
Quantitative Estimate Of Drug Likeness（Qed）
0.245