ITCMDBv1
IngredientID 44809

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

C18H16O5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
44809
Core Entity Id
87820
Source Entity Count
1
Preferred Name
(E)-5,7-dihydroxy-6,8-dimethyl-3-(4'-hydroxybenzylidene)chroman-4-one
Name En
Pubchem Id
46211618
Smiles Canonical
Cc1c(O)c(C)c2c(c1O)C(=O)/C(=C/c1ccc(O)cc1)CO2
Molecular Formula
C18H16O5
Molecular Weight
312.3170
Inchikey
VNTDHUKVZACZLG-KPKJPENVSA-N
Inchi
InChI=1S/C18H16O5/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/h3-7,19-21H,8H2,1-2H3/b12-7+
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.6450
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
Polar Surface Area
86.9900
Molecular Volume
239.0700
Alogp
3.6450

Names

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

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

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN016353
Etcm Ingredient
(E)-5,7-dihydroxy-6,8-dimethyl-3-(4'-hydroxybenzylidene)chroman-4-one
Itcmdb Generated
ITX-INGREDIENT-48239B90946EITX-INGREDIENT-65FF9C9B1795

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.23618
Jx
2.0328
Jy
2.11094
Bic
0.64154
Cic
1.28737
Phi
3.87178
Sic
0.7154
Log D
3.633
Sc 0
23
Sc 1
25
Sc 2
37
Alog P
3.645
Chi 0
16.7232
Chi 1
10.8968
Chi 2
10.2358
Pmi X
102.745
Energy
39.14
Sc 3 C
10
Sc 3 P
51
Smiles
c1(O[H])c(C([H])([H])[H])c(OC([H])([H])\C(=C([H])/c2c([H])c([H])c(O[H])c([H])c2[H])\C3=O)c3c(O[H])c1C([H])([H])[H]
Zagreb
124
37 Flag
37
Chi 3 C
1.86891
Chi 3 P
9.25788
Chi V 0
12.752
Chi V 1
7.12001
Chi V 2
5.53024
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
86.375
Chi 3 Ch
0
Dipole X
-0.25049
Dipole Y
-3.98153
Dipole Z
-0.00057
Iac Mean
1.42211
Is Chiral
0
Tcm Name
玉竹
Admet Bbb
-0.43
Chi V 3 C
0.79918
Chi V 3 P
3.99478
Es Sum D O
12.685
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
2
Hbd Count
3
Iac Total
55.4624
Jurs Rasa
0.65993
Jurs Rncg
0.17897
Jurs Rncs
9.358
Jurs Rpcg
0.26212
Jurs Rpcs
1.96262
Jurs Rpsa
0.34006
Jurs Sasa
491.518
Jurs Tasa
324.37
Jurs Tpsa
167.148
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
88.9868
Shadow Xz
45.5277
Shadow Yz
24.2177
Shadow Nu
4.71805
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/(E)-5,7-dihydroxy-6,8-dimethyl-3-(4'-hydroxybenzylidene)chroman-4-one.mol2
Chi V 3 Ch
0
Dipole Mag
3.98939
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
29.484
Es Sum Ss O
5.591
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5806
Kappa 2 Am
5.71552
Kappa 3 Am
2.59909
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
6.409
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.543
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.654
Es Sum Dss C
0.061
Es Sum S Ch3
3.186
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-329.695
Jurs Dpsa 3
73.5561
Jurs Fnsa 1
0.83538
Jurs Fnsa 2
-1.68468
Jurs Fnsa 3
-0.13635
Jurs Fpsa 1
0.16461
Jurs Fpsa 2
0.1232
Jurs Fpsa 3
0.0133
Jurs Pnsa 1
410.606
Jurs Pnsa 2
-828.05
Jurs Pnsa 3
-67.0158
Jurs Ppsa 1
80.9113
Jurs Ppsa 3
6.54032
Jurs Wnsa 1
201.82
Jurs Wnsa 2
-407.001
Jurs Wnsa 3
-32.9395
Jurs Wpsa 1
39.7693
Jurs Wpsa 3
3.21468
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
0.051
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
3.645
Admet Ext Ppb
-1.58633
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
1
Es Count Dss C
2
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
16
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.14664
Shadow Xyfrac
0.62304
Shadow Xzfrac
0.83401
Shadow Yzfrac
0.8
Strain Energy
33.27
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
312.1
Molecular Sasa
497.182
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0484
Shadow Ylength
8.89968
Shadow Zlength
3.40148
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
2
Molecular Savol
441.099
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.23211
Admet Solubility
-4.175
Minimized Energy
5.87
Molecular Weight
312.100
Molecular Volume
239.07
Molecular Weight
312.317
Num Macro Chains
0
Molecular Formula
C18H16O5
Molecular Formula
C18H16O5
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
1
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.225
Admet Ext Hepatotoxic
-0.792669
Admet Unknown Alog P98
0
Molecular Surface Area
309.16
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
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.313
Admet Ext Ppb Applicability#Md
13.4601
Fda Maximum Daily Dose (Fdamdd)
0.918
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.0323
Admet Ext Ppb Applicability#Mdpvalue
0.00103
Molecular Fractional Polar Surface Area
0.281
Admet Ext Hepatotoxic Applicability#Md
12.1959
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002749
Admet Ext Hepatotoxic Applicability#Mdpvalue
7.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.704