ITCMDBv1
IngredientID 40703

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

C18H18O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
40703
Core Entity Id
83714
Source Entity Count
1
Preferred Name
3-(4'-hydroxybenzyl)-5,7-dihydroxy-6-methyl-8-methoxy-chroman-4-one
Name En
Pubchem Id
129884390
Smiles Canonical
COc1c(O)c(C)c(O)c2c1OC[C@H](Cc1ccc(O)cc1)C2=O
Molecular Formula
C18H18O6
Molecular Weight
330.3320
Inchikey
MDFVUCLEMCGDDE-NSHDSACASA-N
Inchi
InChI=1S/C18H18O6/c1-9-14(20)13-16(22)11(7-10-3-5-12(19)6-4-10)8-24-17(13)18(23-2)15(9)21/h3-6,11,19-21H,7-8H2,1-2H3/t11-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.1820
Num H Donors
3
Num H Acceptors
6
Num Rotatable Bonds
3
Drug Likeness
Polar Surface Area
96.2200
Molecular Volume
261.0200
Alogp
3.1820

Names

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

Name
3-(4'-hydroxybenzyl)-5,7-dihydroxy-6-methyl-8-methoxy-chroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(4'-hydroxybenzyl)-5,7-dihydroxy-6-methyl-8-methoxy-chroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
玉竹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygonatum odoratum
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

玉竹Polygonatum odoratum

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN002011
Etcm Ingredient
3-(4'-hydroxybenzyl)-5,7-dihydroxy-6-methyl-8-methoxy-chroman-4-one
Itcmdb Generated
ITX-INGREDIENT-5778599D825AITX-INGREDIENT-70A1E1F6921D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.63684
Jx
1.9094
Jy
2.00369
Bic
0.72096
Cic
0.94812
Phi
4.48792
Sic
0.79321
Log D
3.157
Sc 0
24
Sc 1
26
Sc 2
38
Alog P
3.182
Chi 0
17.4304
Chi 1
11.4347
Chi 2
10.4488
Pmi X
137.07
Energy
42.46
Sc 3 C
10
Sc 3 P
53
Smiles
C1([H])([H])Oc(c(OC([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
128
37 Flag
37
Chi 3 C
1.81254
Chi 3 P
9.44988
Chi V 0
13.3673
Chi V 1
7.51021
Chi V 2
5.80233
C Count
18
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.61836
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
86.921
Chi 3 Ch
0
Dipole X
-5.56853
Dipole Y
-3.01336
Dipole Z
0.26755
Iac Mean
1.44881
Is Chiral
0
Tcm Name
玉竹
Admet Bbb
-0.715
Chi V 3 C
0.79701
Chi V 3 P
4.26419
Es Sum D O
12.813
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
3
Hbd Count
3
Iac Total
60.8503
Jurs Rasa
0.65434
Jurs Rncg
0.15483
Jurs Rncs
8.2288
Jurs Rpcg
0.18197
Jurs Rpcs
1.01089
Jurs Rpsa
0.34565
Jurs Sasa
510.849
Jurs Tasa
334.272
Jurs Tpsa
176.577
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
92.4529
Shadow Xz
51.1222
Shadow Yz
30.005
Shadow Nu
3.58326
V Adj Equ
251.94
V Adj Mag
296.423
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-methyl-8-methoxy-chroman-4-one.mol2
Chi V 3 Ch
0
Dipole Mag
6.33721
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
29.666
Es Sum Ss O
10.753
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7568
Kappa 2 Am
6.42784
Kappa 3 Am
2.89219
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
6.584
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.845
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.261
Es Sum S Ch3
2.867
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-219.085
Jurs Dpsa 3
77.9581
Jurs Fnsa 1
0.71443
Jurs Fnsa 2
-1.66534
Jurs Fnsa 3
-0.13331
Jurs Fpsa 1
0.28556
Jurs Fpsa 2
0.27225
Jurs Fpsa 3
0.01929
Jurs Pnsa 1
364.967
Jurs Pnsa 2
-850.733
Jurs Pnsa 3
-68.0989
Jurs Ppsa 1
145.882
Jurs Ppsa 3
9.85925
Jurs Wnsa 1
186.443
Jurs Wnsa 2
-434.596
Jurs Wnsa 3
-34.7882
Jurs Wpsa 1
74.5236
Jurs Wpsa 3
5.03659
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
97.607
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.532
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.471
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
3.182
Admet Ext Ppb
-3.55807
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
24
Rad Of Gyration
3.1363
Shadow Xyfrac
0.60811
Shadow Xzfrac
0.73472
Shadow Yzfrac
0.70718
Strain Energy
35.11
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
330.11
Molecular Sasa
518.176
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7899
Shadow Ylength
9.62845
Shadow Zlength
4.40658
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
3
Molecular Savol
457.306
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.28968
Admet Solubility
-3.847
Minimized Energy
7.35
Molecular Weight
330.110
Molecular Volume
261.02
Molecular Weight
330.332
Num Macro Chains
0
Molecular Formula
C18H18O6
Molecular Formula
C18H18O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.738
Admet Ext Hepatotoxic
-2.12849
Admet Unknown Alog P98
0
Molecular Surface Area
325.62
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.312
Admet Ext Ppb Applicability#Md
13.203
Fda Maximum Daily Dose (Fdamdd)
0.138
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.0978
Admet Ext Ppb Applicability#Mdpvalue
0.002737
Molecular Fractional Polar Surface Area
0.295
Admet Ext Hepatotoxic Applicability#Md
11.6989
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000533
Quantitative Estimate Of Drug Likeness（Qed）
0.800