Relationship Network
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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45589
- Core Entity Id
- 88600
- Source Entity Count
- 1
- Preferred Name
- 3,4',5,7-Tetrahydroxyflavone-3-L-Rhamnoside
- Name En
- Pubchem Id
- 74978065
- Smiles Canonical
- CC1OC(Oc2cc(O)cc3oc(-c4ccc(O)cc4)c(O)c(=O)c23)C(O)C(O)C1O
- Molecular Formula
- C21H20O10
- Molecular Weight
- 432.3780
- Inchikey
- SGIOAFBVWVUCQP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)31-13-7-11(23)6-12-14(13)16(25)18(27)20(30-12)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.8310
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 166.1400
- Molecular Volume
- 313.5000
- Alogp
- 0.8310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4',5,7-Tetrahydroxyflavone-3-L-Rhamnoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4',5,7-Tetrahydroxyflavone-3-L-rhamnoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4',5,7-Tetrahydroxyflavone-3-L-rhamnoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007273
Tcmbank
TCMBANKIN018905TCMBANKIN060164
Etcm Ingredient
3,4',5,7-Tetrahydroxyflavone-3-L-rhamnoside
Itcmdb Generated
ITX-INGREDIENT-B4888A9C5858ITX-INGREDIENT-B497911F5D36
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93775
Jx
1.71402
Jy
1.82414
Bic
0.73025
Cic
1.01644
Phi
5.74604
Sic
0.79483
Log D
-0.297
Sc 0
31
Sc 1
34
Sc 2
51
Type
Other ingredients
Alog P
0.831
Chi 0
22.4469
Chi 1
14.6676
Chi 2
14.1199
Pmi X
555.81
Energy
60.63
Sc 3 C
14
Sc 3 P
70
Smiles
CC1C(C(C(C(O1)OC2=C3C(=CC(=C2)O)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)Oc1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[C@@]([H])([C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])C([H])([H])[H])O3)C4=O)c4c(O[H])c1[H]
Zagreb
170
Chi 3 C
2.70183
Chi 3 P
12.3033
Chi V 0
16.1671
Chi V 1
9.35577
Chi V 2
7.27356
Kappa 1
24.1349
Kappa 2
9.70011
Kappa 3
4.8
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
104.621
Chi 3 Ch
0
Dipole X
5.02233
Dipole Y
1.8794
Dipole Z
1.05515
Iac Mean
1.51759
Is Chiral
0
Suppress
0
Tcm Name
猫眼草
Chi V 3 C
1.02131
Chi V 3 P
5.08954
Es Sum D O
13.204
Es Sum T N
0
E Adj Equ
497.718
E Adj Mag
680.587
Hba Count
4
Hbd Count
6
Iac Total
77.3972
Jurs Rasa
0.49688
Jurs Rncg
0.10524
Jurs Rncs
4.44302
Jurs Rpcg
0.1426
Jurs Rpcs
0.89551
Jurs Rpsa
0.50311
Jurs Sasa
586.212
Jurs Tasa
291.281
Jurs Tpsa
294.931
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
112.708
Shadow Xz
50.0359
Shadow Yz
45.6346
Shadow Nu
2.99177
Tcm Name2
MAO YAN CAO
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/2003_3d_all/8313.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
5.46528
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
59.661
Es Sum Ss O
16.754
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7118
Kappa 2 Am
8.20416
Kappa 3 Am
3.92134
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
7.659
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.05
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.406
Es Sum S Ch3
1.452
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-382.847
Jurs Dpsa 3
122.239
Jurs Fnsa 1
0.82654
Jurs Fnsa 2
-3.04392
Jurs Fnsa 3
-0.18962
Jurs Fpsa 1
0.17345
Jurs Fpsa 2
0.27194
Jurs Fpsa 3
0.01891
Jurs Pnsa 1
484.529
Jurs Pnsa 2
-1784.38
Jurs Pnsa 3
-111.153
Jurs Ppsa 1
101.683
Jurs Ppsa 3
11.0861
Jurs Wnsa 1
284.037
Jurs Wnsa 2
-1046.02
Jurs Wnsa 3
-65.1591
Jurs Wpsa 1
59.6075
Jurs Wpsa 3
6.4988
Num Pi Bonds
0
Tcm Name En
Crescent-shaped Euphorbia
Admet Psa 2 D
168.984
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.112
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
0.831
Admet Ext Ppb
-12.0005
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
3
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 Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
3.82539
Shadow Xyfrac
0.53378
Shadow Xzfrac
0.63736
Shadow Yzfrac
0.64659
Strain Energy
42.8
Es Count Ss Ch2
0
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
432.106
Molecular Sasa
590.124
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3254
Shadow Ylength
13.7777
Shadow Zlength
5.12251
Admet Bbb Level
4
Molecular Savol
522.291
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.26205
Admet Solubility
-3.398
Minimized Energy
17.83
Molecular Weight
432.110
Molecular Volume
313.5
Molecular Weight
432.378
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.425
Admet Ext Hepatotoxic
1.20413
Admet Unknown Alog P98
0
Molecular Surface Area
392.09
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
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.465
Admet Ext Ppb Applicability#Md
12.868
Fda Maximum Daily Dose (Fdamdd)
0.035
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.4097
Admet Ext Ppb Applicability#Mdpvalue
0.00872
Molecular Fractional Polar Surface Area
0.423
Admet Ext Hepatotoxic Applicability#Md
10.918
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001193
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008019
Quantitative Estimate Of Drug Likeness（Qed）
0.348