ITCMDBv1
IngredientID 45263

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

C19H20O6

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
45263
Core Entity Id
88274
Source Entity Count
1
Preferred Name
5,7-dihydroxy-6-methoxyl-8-methyl-3-(4'-methoxybenzyl)chroman-4-one
Name En
Pubchem Id
162829037
Smiles Canonical
COc1ccc(C[C@H]2COc3c(C)c(O)c(OC)c(O)c3C2=O)cc1
Molecular Formula
C19H20O6
Molecular Weight
344.3580
Inchikey
GHRNGWWXNYCCBH-LBPRGKRZSA-N
Inchi
InChI=1S/C19H20O6/c1-10-15(20)19(24-3)17(22)14-16(21)12(9-25-18(10)14)8-11-4-6-13(23-2)7-5-11/h4-7,12,20,22H,8-9H2,1-3H3/t12-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.4080
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
Polar Surface Area
85.2200
Molecular Volume
277.8200
Alogp
3.4080

Names

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

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

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN017851
Etcm Ingredient
5,7-dihydroxy-6-methoxyl-8-methyl-3-(4'-methoxybenzyl)chroman-4-one
Itcmdb Generated
ITX-INGREDIENT-6D2442203E1DITX-INGREDIENT-963B3DE72D1C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.62346
Jx
1.86289
Jy
1.95885
Bic
0.71223
Cic
1.02039
Phi
4.98522
Sic
0.78027
Log D
3.391
Sc 0
25
Sc 1
27
Sc 2
39
Alog P
3.408
Chi 0
18.1375
Chi 1
11.9728
Chi 2
10.6179
Pmi X
125.562
Energy
43.02
Sc 3 C
10
Sc 3 P
55
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(OC([H])([H])[H])c([H])c3[H]
Zagreb
132
37 Flag
37
Chi 3 C
1.72799
Chi 3 P
9.82954
Chi V 0
14.3284
Chi V 1
7.89897
Chi V 2
5.98396
C Count
19
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.83999
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
91.69
Chi 3 Ch
0
Dipole X
-2.67355
Dipole Y
-1.67031
Dipole Z
0.00522
Iac Mean
1.43276
Is Chiral
0
Tcm Name
玉竹
Admet Bbb
-0.457
Chi V 3 C
0.79052
Chi V 3 P
4.48114
Es Sum D O
12.894
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
4
Hbd Count
2
Iac Total
64.4744
Jurs Rasa
0.72363
Jurs Rncg
0.15429
Jurs Rncs
6.0175
Jurs Rpcg
0.17366
Jurs Rpcs
0.92279
Jurs Rpsa
0.27636
Jurs Sasa
532.695
Jurs Tasa
385.476
Jurs Tpsa
147.219
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
97.0862
Shadow Xz
53.6058
Shadow Yz
28.1078
Shadow Nu
3.82298
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-(4'-methoxybenzyl)chroman-4-one.mol2
Chi V 3 Ch
0
Dipole Mag
3.15242
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
20.443
Es Sum Ss O
15.852
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.724
Kappa 2 Am
7.03173
Kappa 3 Am
3.10248
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
7.452
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.648
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.226
Es Sum S Ch3
4.536
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-115.337
Jurs Dpsa 3
69.2138
Jurs Fnsa 1
0.60825
Jurs Fnsa 2
-1.41062
Jurs Fnsa 3
-0.10665
Jurs Fpsa 1
0.39174
Jurs Fpsa 2
0.39134
Jurs Fpsa 3
0.02328
Jurs Pnsa 1
324.016
Jurs Pnsa 2
-751.425
Jurs Pnsa 3
-56.81
Jurs Ppsa 1
208.679
Jurs Ppsa 3
12.4037
Jurs Wnsa 1
172.602
Jurs Wnsa 2
-400.28
Jurs Wnsa 3
-30.2624
Jurs Wpsa 1
111.162
Jurs Wpsa 3
6.6074
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
85.722
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.66
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.431
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
3.408
Admet Ext Ppb
-0.464676
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
3
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
20
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.27466
Shadow Xyfrac
0.65343
Shadow Xzfrac
0.73647
Shadow Yzfrac
0.72323
Strain Energy
35.2
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
344.126
Molecular Sasa
544.727
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6813
Shadow Ylength
8.90683
Shadow Zlength
4.36341
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
2
Molecular Savol
478.992
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.66252
Admet Solubility
-4.174
Minimized Energy
7.82
Molecular Weight
344.130
Molecular Volume
277.82
Molecular Weight
344.358
Num Macro Chains
0
Molecular Formula
C19H20O6
Molecular Formula
C19H20O6
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
4
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.368
Admet Ext Hepatotoxic
-1.26404
Admet Unknown Alog P98
0
Molecular Surface Area
349.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.243
Admet Ext Ppb Applicability#Md
12.9812
Fda Maximum Daily Dose (Fdamdd)
0.113
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.5639
Admet Ext Ppb Applicability#Mdpvalue
0.005982
Molecular Fractional Polar Surface Area
0.243
Admet Ext Hepatotoxic Applicability#Md
12.3832
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
3.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.887