Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3118
- Core Entity Id
- 6653
- Source Entity Count
- 1
- Preferred Name
- 3,3'4',5,7-pentahydroxyvone-3-l-rhamnoside
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C21H20O11
- Molecular Weight
- 448.3770
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.5890
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 186.3600
- Molecular Volume
- 321.0400
- Alogp
- 0.5890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3'4',5,7-Pentahydroxyvone-3-L-rhamnoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3'4',5,7-pentahydroxyvone-3-l-rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,3'4',5,7-pentahydroxyvone-3-l-rhamnoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3'4',5,7-pentahydroxyvone-3-l-rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007106
Tcmid
31766
Tcmbank
TCMBANKIN037807
Etcm Ingredient
3,3'4',5,7-Pentahydroxyvone-3-L-rhamnoside
Itcmdb Generated
ITX-INGREDIENT-56575C4711CB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.92922
Jx
1.7357
Jy
1.85139
Bic
0.72411
Cic
1.07077
Phi
5.95819
Sic
0.78584
Log D
-0.043
Sc 0
32
Sc 1
35
Sc 2
53
Alog P
0.589
Chi 0
23.3171
Chi 1
15.0783
Chi 2
14.6276
Pmi X
617.448
Energy
60.88
Sc 3 C
15
Sc 3 P
73
Zagreb
176
Chi 3 C
2.88456
Chi 3 P
12.8815
Chi V 0
16.537
Chi V 1
9.49604
Chi V 2
7.43018
Kappa 1
25.1037
Kappa 2
9.93236
Kappa 3
4.89772
Sc 3 Ch
0
Alog P Mr
106.315
Chi 3 Ch
0
Dipole X
6.62634
Dipole Y
1.53514
Dipole Z
1.06978
Iac Mean
1.53253
Is Chiral
0
Chi V 3 C
1.07587
Chi V 3 P
5.19765
Es Sum D O
13.226
Es Sum T N
0
E Adj Equ
520.358
E Adj Mag
713.16
Hba Count
4
Hbd Count
7
Iac Total
79.6919
Jurs Rasa
0.4454
Jurs Rncg
0.09754
Jurs Rncs
4.09685
Jurs Rpcg
0.13133
Jurs Rpcs
0.82472
Jurs Rpsa
0.55459
Jurs Sasa
595.941
Jurs Tasa
265.437
Jurs Tpsa
330.504
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
116.096
Shadow Xz
49.8824
Shadow Yz
46.3488
Shadow Nu
3.00832
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2003_3d_all/6703.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.88546
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
69.586
Es Sum Ss O
16.63
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6371
Kappa 2 Am
8.42256
Kappa 3 Am
4.01558
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
5.51
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.45
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.745
Es Sum S Ch3
1.423
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-379.534
Jurs Dpsa 3
134.228
Jurs Fnsa 1
0.81843
Jurs Fnsa 2
-3.25213
Jurs Fnsa 3
-0.20509
Jurs Fpsa 1
0.18156
Jurs Fpsa 2
0.3091
Jurs Fpsa 3
0.02014
Jurs Pnsa 1
487.738
Jurs Pnsa 2
-1938.07
Jurs Pnsa 3
-122.221
Jurs Ppsa 1
108.204
Jurs Ppsa 3
12.0069
Jurs Wnsa 1
290.663
Jurs Wnsa 2
-1154.98
Jurs Wnsa 3
-72.8368
Jurs Wpsa 1
64.4831
Jurs Wpsa 3
7.15539
Num Pi Bonds
0
Admet Psa 2 D
189.799
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
7
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
-7.351
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
0.589
Admet Ext Ppb
-13.0449
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
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
32
Rad Of Gyration
3.89966
Shadow Xyfrac
0.53629
Shadow Xzfrac
0.63165
Shadow Yzfrac
0.64409
Strain Energy
42.82
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
448.101
Molecular Sasa
599.759
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4133
Shadow Ylength
14.0449
Shadow Zlength
5.12354
Admet Bbb Level
4
Molecular Savol
531.424
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.452
Admet Solubility
-3.888
Minimized Energy
18.06
Molecular Weight
448.100
Molecular Volume
321.04
Molecular Weight
448.377
Num Macro Chains
0
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Molecular Formula
C21H20O11
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.931
Admet Ext Hepatotoxic
0.413009
Admet Unknown Alog P98
0
Molecular Surface Area
403.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.517
Admet Ext Ppb Applicability#Md
12.9022
Fda Maximum Daily Dose (Fdamdd)
0.088
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1122
Admet Ext Ppb Applicability#Mdpvalue
0.007793
Molecular Fractional Polar Surface Area
0.461
Admet Ext Hepatotoxic Applicability#Md
10.9604
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000233
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007025
Quantitative Estimate Of Drug Likeness（Qed）
0.276