Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 13Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5609
- Core Entity Id
- 9424
- Source Entity Count
- 1
- Preferred Name
- 4',5,7-trihydroxy-6,8-dimethyl-homoisoflavanone
- Name En
- Pubchem Id
- 46886731
- Smiles Canonical
- CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)O)C)O
- Molecular Formula
- C18H18O5
- Molecular Weight
- 314.3370
- Inchikey
- OQJXNTUJUHDHSF-GFCCVEGCSA-N
- Inchi
- InChI=1S/C18H18O5/c1-9-15(20)10(2)18-14(16(9)21)17(22)12(8-23-18)7-11-3-5-13(19)6-4-11/h3-6,12,19-21H,7-8H2,1-2H3/t12-/m1/s1
- Isomeric Smiles
- CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)O)C)O
- Cas Id
- Ob Score
- 59.7599
- Mol Logp
- 2.8542
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7930
- Polar Surface Area
- 86.9900
- Molecular Volume
- 248.6700
- Alogp
- 3.6840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4',5,7-Trihydroxy-6,8-Dimethyl-Homoisoflavanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4',5,7-Trihydroxy-6,8-Dimethyl-Homoisoflavanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4',5,7-trihydroxy-6,8-dimethyl-homoisoflavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4',5,7-trihydroxy-6,8-dimethyl-homoisoflavanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4',5,7-trihydroxy-6,8-dimethyl-homoisoflavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4',5,7-trihydroxy-6,8-dimethyl-homoisoflavanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3r)-5,7-dihydroxy-6,8-dimethyl-3-(4'-hydroxybenzyl)chroman-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3r)-5,7-dihydroxy-6,8-dimethyl-3-(4'-hydroxybenzyl)chroman-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1094629
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1094629
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-5,7-dihydroxy-3-(4-hydroxybenzyl)-6,8-dimethylchroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(3r)-5,7-dihydroxy-6,8-dimethyl-3-(4'-hydroxybenzyl)chroman-4-oneCHEMBL1094629(3R)-5,7-dihydroxy-3-(4-hydroxybenzyl)-6,8-dimethylchroman-4-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009985
Npass
NPC125958
Tcmsp
MOL010396
Sym Map
SMIT11449
Pub Chem
46886731
Tcmbank
TCMBANKIN020238TCMBANKIN011705
Etcm Ingredient
4',5,7-trihydroxy-6,8-dimethyl-homoisoflavanone(3R)-5,7-dihydroxy-3-(4-hydroxybenzyl)-6,8-dimethylchroman-4-one
Itcmdb Generated
ITX-INGREDIENT-70F93BE9C170ITX-INGREDIENT-07DEC7292EA4ITX-INGREDIENT-70AAC0C6B8D7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32314
Jx
1.90393
Jy
1.97787
Bic
0.66462
Cic
1.20041
Phi
4.03685
Sic
0.73462
Log D
3.672
Sc 0
23
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
3.684
Chi 0
16.7233
Chi 1
10.8968
Chi 2
10.2358
In Ch I
InChI=1S/C18H18O5/c1-9-15(20)10(2)18-14(16(9)21)17(22)12(8-23-18)7-11-3-5-13(19)6-4-11/h3-6,12,19-21H,7-8H2,1-2H3/t12-/m1/s1
Mol Wt
314.337
Pmi X
105.6
Energy
37.22
Sc 3 C
10
Sc 3 P
51
Smiles
C1([H])([H])Oc(c(C([H])([H])[H])c(O[H])c(C([H])([H])[H])c2O[H])c2C(=O)[C@]1([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H]
Zagreb
124
37 Flag
37
Chi 3 C
1.86891
Chi 3 P
9.25788
Chi V 0
12.9591
Chi V 1
7.39783
Chi V 2
5.89408
C Count
18
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.38331
Mol Log P
2.854240000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
85.499
Chi 3 Ch
0
Dipole X
-3.67971
Dipole Y
-1.53164
Dipole Z
-0.29747
Iac Mean
1.41299
In Ch Ikey
OQJXNTUJUHDHSF-GFCCVEGCSA-N
Is Chiral
0
Ob Score
59.7599189859.75991959.76
Suppress
0
Tcm Name
玉竹
Admet Bbb
-0.418
Chi V 3 C
0.87098
Chi V 3 P
4.33456
Es Sum D O
12.753
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
2
Hbd Count
3
Iac Total
57.9327
Jurs Rasa
0.65784
Jurs Rncg
0.17811
Jurs Rncs
9.35119
Jurs Rpcg
0.23915
Jurs Rpcs
1.32852
Jurs Rpsa
0.34215
Jurs Sasa
489.773
Jurs Tasa
322.196
Jurs Tpsa
167.577
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
88.6497
Shadow Xz
51.6937
Shadow Yz
28.0603
Shadow Nu
3.59444
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/玉竹/Structures/(3R)-5,7-dihydroxy-3-(4-hydroxybenzyl)-6,8-dimethylchroman-4-one.mol2
Chi V 3 Ch
0
Dipole Mag
3.99682
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
29.546
Es Sum Ss O
5.659
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.8309
Kappa 2 Am
5.86498
Kappa 3 Am
2.68266
Num Hdonors
3
Num Chains
7
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
6.651
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.958
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.192
Es Sum S Ch3
3.225
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-327.467
Jurs Dpsa 3
72.8114
Jurs Fnsa 1
0.8343
Jurs Fnsa 2
-1.69063
Jurs Fnsa 3
-0.13684
Jurs Fpsa 1
0.16569
Jurs Fpsa 2
0.12013
Jurs Fpsa 3
0.01182
Jurs Pnsa 1
408.62
Jurs Pnsa 2
-828.024
Jurs Pnsa 3
-67.0192
Jurs Ppsa 1
81.1528
Jurs Ppsa 3
5.79225
Jurs Wnsa 1
200.131
Jurs Wnsa 2
-405.543
Jurs Wnsa 3
-32.8242
Jurs Wpsa 1
39.7464
Jurs Wpsa 3
2.83688
Num Pi Bonds
0
Tcm Name En
Polygonatum odoratum
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.645
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.416
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
3.685
Admet Ext Ppb
-4.00623
Drug Likeness
0.793
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
2
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
5
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.06304
Shadow Xyfrac
0.62416
Shadow Xzfrac
0.72989
Shadow Yzfrac
0.71014
Strain Energy
35.34
Es Count Ss Ch2
2
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
314.115
Molecular Sasa
501.486
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9553
Shadow Ylength
8.90167
Shadow Zlength
4.43888
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)O)C)O
Molecular Savol
442.401
Molecule Weight
314.36
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.59945
Admet Solubility
-4.111
Canonical Smiles
CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC=C(C=C3)O)C)O
Herb Alias Names
CHEMBL1094629(3r)-5,7-dihydroxy-6,8-dimethyl-3-(4'-hydroxybenzyl)chroman-4-one
Minimized Energy
1.88
Molecular Weight
314.120
Molecular Volume
248.67
Molecular Weight
314.36
Num Macro Chains
0
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.152
Admet Ext Hepatotoxic
-1.88684
Admet Unknown Alog P98
0
Molecular Surface Area
311.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.311
Admet Ext Ppb Applicability#Md
12.7067
Fda Maximum Daily Dose (Fdamdd)
0.352
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2003
Admet Ext Ppb Applicability#Mdpvalue
0.014538
Molecular Fractional Polar Surface Area
0.279
Admet Ext Hepatotoxic Applicability#Md
10.949
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007281
Quantitative Estimate Of Drug Likeness（Qed）
0.793