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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7656
- Core Entity Id
- 11690
- Source Entity Count
- 1
- Preferred Name
- 6-hydroxy-7-methoxy-3-(4'-hydroxybebzyl)chromane
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C17H18O4
- Molecular Weight
- 286.3220
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.6510
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 58.9200
- Molecular Volume
- 230.8300
- Alogp
- 3.6510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-hydroxy-7-methoxy-3-(4'-hydroxybebzyl)chromane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-hydroxy-7-methoxy-3-(4'-hydroxybebzyl)chromane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-hydroxy-7-methoxy-3-(4'-hydroxybebzyl)chromane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012409
Tcmid
31220
Tcmbank
TCMBANKIN039291
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
1.69754
Jy
1.76384
Bic
0.7203
Cic
0.89309
Phi
4.03319
Sic
0.79666
Log D
3.6
Sc 0
21
Sc 1
23
Sc 2
32
Alog P
3.651
Chi 0
14.8196
Chi 1
10.1522
Chi 2
9.17785
Pmi X
70.6889
Energy
34.37
Sc 3 C
7
Sc 3 P
41
Zagreb
110
Chi 3 C
1.43262
Chi 3 P
7.65969
Chi V 0
11.8737
Chi V 1
6.9603
Chi V 2
5.3835
Kappa 1
15.879
Kappa 2
7.05078
Kappa 3
3.85484
Sc 3 Ch
0
Alog P Mr
79.45
Chi 3 Ch
0
Dipole X
0.50969
Dipole Y
-4.93078
Dipole Z
-0.46908
Iac Mean
1.37397
Is Chiral
0
Admet Bbb
0.033
Chi V 3 C
0.68097
Chi V 3 P
3.80583
Es Sum D O
0
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
2
Hbd Count
2
Iac Total
53.5852
Jurs Rasa
0.70984
Jurs Rncg
0.2093
Jurs Rncs
11.0338
Jurs Rpcg
0.23181
Jurs Rpcs
1.39971
Jurs Rpsa
0.29015
Jurs Sasa
476.355
Jurs Tasa
338.137
Jurs Tpsa
138.219
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
81.3347
Shadow Xz
52.2312
Shadow Yz
25.5638
Shadow Nu
3.25218
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/4096.mol2
Reference
414
Chi V 3 Ch
0
Dipole Mag
4.97919
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
19.172
Es Sum Ss O
10.88
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.2271
Kappa 2 Am
5.95322
Kappa 3 Am
3.14008
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.706
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.814
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
Es Sum S Ch3
1.525
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-212.609
Jurs Dpsa 3
62.445
Jurs Fnsa 1
0.72316
Jurs Fnsa 2
-1.2469
Jurs Fnsa 3
-0.11746
Jurs Fpsa 1
0.27683
Jurs Fpsa 2
0.12793
Jurs Fpsa 3
0.01363
Jurs Pnsa 1
344.482
Jurs Pnsa 2
-593.963
Jurs Pnsa 3
-55.9498
Jurs Ppsa 1
131.873
Jurs Ppsa 3
6.49514
Jurs Wnsa 1
164.096
Jurs Wnsa 2
-282.938
Jurs Wnsa 3
-26.652
Jurs Wpsa 1
62.8185
Jurs Wpsa 3
3.09399
Num Pi Bonds
0
Admet Psa 2 D
59.491
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
2
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.377
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.356
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
3.651
Admet Ext Ppb
-1.12737
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
0
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
18
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.10141
Shadow Xyfrac
0.68687
Shadow Xzfrac
0.69316
Shadow Yzfrac
0.7021
Strain Energy
32.51
Es Count Ss Ch2
3
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
286.121
Molecular Sasa
488.451
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6543
Shadow Ylength
7.56421
Shadow Zlength
4.81348
Admet Bbb Level
1
Molecular Savol
428.774
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.174161
Admet Solubility
-3.955
Minimized Energy
1.86
Molecular Volume
230.83
Molecular Weight
286.322
Num Macro Chains
0
Molecular Formula
C17H18O4
Molecular Formula
C17H18O4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
99.7158
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.72
Admet Ext Hepatotoxic
-2.14396
Admet Unknown Alog P98
0
Molecular Surface Area
285.92
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
58.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.204
Admet Ext Ppb Applicability#Md
11.2916
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.5314
Admet Ext Ppb Applicability#Mdpvalue
0.34004
Molecular Fractional Polar Surface Area
0.206
Admet Ext Hepatotoxic Applicability#Md
9.6209
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.188814