ITCMDBv1
IngredientID 46103

5,7-dihydroxy-6-methoxyl-8-methyl-3-(2',4'-dihydroxybenzyl)chroman-4-one

C18H18O7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
46103
Core Entity Id
89114
Source Entity Count
1
Preferred Name
5,7-dihydroxy-6-methoxyl-8-methyl-3-(2',4'-dihydroxybenzyl)chroman-4-one
Name En
Pubchem Id
162829056
Smiles Canonical
COc1c(O)c(C)c2c(c1O)C(=O)[C@@H](Cc1ccc(O)cc1O)CO2
Molecular Formula
C18H18O7
Molecular Weight
346.3310
Inchikey
QYRISNYDFLMVMF-JTQLQIEISA-N
Inchi
InChI=1S/C18H18O7/c1-8-14(21)18(24-2)16(23)13-15(22)10(7-25-17(8)13)5-9-3-4-11(19)6-12(9)20/h3-4,6,10,19-21,23H,5,7H2,1-2H3/t10-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.9400
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
Polar Surface Area
116.4500
Molecular Volume
274.0500
Alogp
2.9400

Names

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

Name
5,7-dihydroxy-6-methoxyl-8-methyl-3-(2',4'-dihydroxybenzyl)chroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7-dihydroxy-6-methoxyl-8-methyl-3-(2',4'-dihydroxybenzyl)chroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN020594
Etcm Ingredient
5,7-dihydroxy-6-methoxyl-8-methyl-3-(2',4'-dihydroxybenzyl)chroman-4-one
Itcmdb Generated
ITX-INGREDIENT-69DF57874EC2ITX-INGREDIENT-892187AB7971

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.82927
Jx
1.92071
Jy
2.02146
Bic
0.75268
Cic
0.81458
Phi
4.69867
Sic
0.82458
Log D
2.857
Sc 0
25
Sc 1
27
Sc 2
40
Alog P
2.94
Chi 0
18.3006
Chi 1
11.8454
Chi 2
10.9785
Pmi X
137.025
Energy
43.49
Sc 3 C
11
Sc 3 P
56
Smiles
C1([H])([H])Oc(c(C([H])([H])[H])c(O[H])c(OC([H])([H])[H])c2O[H])c2C(=O)[C@@]1([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3O[H]
Zagreb
134
37 Flag
37
Chi 3 C
2.01078
Chi 3 P
9.86442
Chi V 0
13.7372
Chi V 1
7.65048
Chi V 2
5.9489
C Count
18
Kappa 1
19.7531
Kappa 2
7.93499
Kappa 3
3.70408
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
88.615
Chi 3 Ch
0
Dipole X
-5.13701
Dipole Y
-3.91132
Dipole Z
-0.01272
Iac Mean
1.47815
Is Chiral
0
Tcm Name
玉竹
Chi V 3 C
0.84577
Chi V 3 P
4.37518
Es Sum D O
12.843
Es Sum T N
0
E Adj Equ
363.865
E Adj Mag
505.754
Hba Count
3
Hbd Count
4
Iac Total
63.5606
Jurs Rasa
0.57562
Jurs Rncg
0.14041
Jurs Rncs
7.34206
Jurs Rpcg
0.1679
Jurs Rpcs
0.85162
Jurs Rpsa
0.42437
Jurs Sasa
523.646
Jurs Tasa
301.425
Jurs Tpsa
222.221
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
95.9272
Shadow Xz
50.8228
Shadow Yz
28.5223
Shadow Nu
3.76669
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/玉竹/Structures/5,7-dihydroxy-6-methoxyl-8-methyl-3-(2',4'-dihydroxybenzyl)chroman-4-one.mol2
Chi V 3 Ch
0
Dipole Mag
6.45657
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
39.628
Es Sum Ss O
10.588
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6853
Kappa 2 Am
6.64206
Kappa 3 Am
2.97543
Num Chains
8
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
4.134
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.246
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.368
Es Sum S Ch3
2.843
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-214.492
Jurs Dpsa 3
91.8778
Jurs Fnsa 1
0.7048
Jurs Fnsa 2
-1.81112
Jurs Fnsa 3
-0.15554
Jurs Fpsa 1
0.29519
Jurs Fpsa 2
0.30501
Jurs Fpsa 3
0.01991
Jurs Pnsa 1
369.069
Jurs Pnsa 2
-948.384
Jurs Pnsa 3
-81.4477
Jurs Ppsa 1
154.577
Jurs Ppsa 3
10.4301
Jurs Wnsa 1
193.261
Jurs Wnsa 2
-496.618
Jurs Wnsa 3
-42.6498
Jurs Wpsa 1
80.9435
Jurs Wpsa 3
5.46167
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
118.422
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.212
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.637
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
2.94
Admet Ext Ppb
-4.49291
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
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
25
Rad Of Gyration
3.24072
Shadow Xyfrac
0.65378
Shadow Xzfrac
0.73344
Shadow Yzfrac
0.73221
Strain Energy
36.28
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
346.105
Molecular Sasa
527.812
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.1557
Shadow Ylength
9.082
Shadow Zlength
4.28908
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
4
Molecular Savol
466.438
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.46269
Admet Solubility
-3.775
Minimized Energy
7.21
Molecular Weight
346.110
Molecular Volume
274.05
Molecular Weight
346.331
Num Macro Chains
0
Molecular Formula
C18H18O7
Molecular Formula
C18H18O7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.121
Admet Ext Hepatotoxic
-0.508991
Admet Unknown Alog P98
0
Molecular Surface Area
336.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
116.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.374
Admet Ext Ppb Applicability#Md
13.3455
Fda Maximum Daily Dose (Fdamdd)
0.192
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.3962
Admet Ext Ppb Applicability#Mdpvalue
0.001608
Molecular Fractional Polar Surface Area
0.345
Admet Ext Hepatotoxic Applicability#Md
11.8256
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000326
Quantitative Estimate Of Drug Likeness（Qed）
0.673