ITCMDBv1
IngredientID 43118

3-(4'-hydroxybenzyl)-5,7-dihydroxy-6,8-dimethyl-chroman-4-one

C18H18O5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
43118
Core Entity Id
86129
Source Entity Count
1
Preferred Name
3-(4'-hydroxybenzyl)-5,7-dihydroxy-6,8-dimethyl-chroman-4-one
Name En
Pubchem Id
101473998
Smiles Canonical
Cc1c(O)c(C)c2c(c1O)C(=O)[C@@H](Cc1ccc(O)cc1)CO2
Molecular Formula
C18H18O5
Molecular Weight
314.3330
Inchikey
OQJXNTUJUHDHSF-LBPRGKRZSA-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-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.6840
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
Polar Surface Area
86.9900
Molecular Volume
250.0400
Alogp
3.6840

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
3-(4'-hydroxybenzyl)-5,7-dihydroxy-6,8-dimethyl-chroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(4'-hydroxybenzyl)-5,7-dihydroxy-6,8-dimethyl-chroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN010340
Etcm Ingredient
3-(4'-hydroxybenzyl)-5,7-dihydroxy-6,8-dimethyl-chroman-4-one
Itcmdb Generated
ITX-INGREDIENT-BEBBB54A7B0BITX-INGREDIENT-E524163BC46A

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
Alog P
3.684
Chi 0
16.7233
Chi 1
10.8968
Chi 2
10.2358
Pmi X
105.563
Energy
37.2
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
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
85.499
Chi 3 Ch
0
Dipole X
-3.67803
Dipole Y
-1.53716
Dipole Z
0.3018
Iac Mean
1.41299
Is Chiral
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
0.66061
Jurs Rncg
0.17811
Jurs Rncs
9.42753
Jurs Rpcg
0.23915
Jurs Rpcs
1.32852
Jurs Rpsa
0.33938
Jurs Sasa
495.032
Jurs Tasa
327.026
Jurs Tpsa
168.005
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
88.6157
Shadow Xz
51.6905
Shadow Yz
28.0804
Shadow Nu
3.58719
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/3-(4'-hydroxybenzyl)-5,7-dihydroxy-6,8-dimethyl-chroman-4-one.mol2
Chi V 3 Ch
0
Dipole Mag
3.99772
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 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
-327.412
Jurs Dpsa 3
73.2058
Jurs Fnsa 1
0.83069
Jurs Fnsa 2
-1.68333
Jurs Fnsa 3
-0.13595
Jurs Fpsa 1
0.1693
Jurs Fpsa 2
0.12275
Jurs Fpsa 3
0.01193
Jurs Pnsa 1
411.222
Jurs Pnsa 2
-833.297
Jurs Pnsa 3
-67.2962
Jurs Ppsa 1
83.8096
Jurs Ppsa 3
5.90957
Jurs Wnsa 1
203.568
Jurs Wnsa 2
-412.508
Jurs Wnsa 3
-33.3137
Jurs Wpsa 1
41.4884
Jurs Wpsa 3
2.92542
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
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 Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.06341
Shadow Xyfrac
0.62388
Shadow Xzfrac
0.72826
Shadow Yzfrac
0.70917
Strain Energy
35.32
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
15.9566
Shadow Ylength
8.90151
Shadow Zlength
4.4482
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
2
Molecular Savol
442.401
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
Minimized Energy
1.88
Molecular Weight
314.120
Molecular Volume
250.04
Molecular Weight
314.333
Num Macro Chains
0
Molecular Formula
C18H18O5
Molecular Formula
C18H18O5
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