ITCMDBv1
IngredientID 42209

(3R)-5,7- dihydroxy-3-(4-hydroxybenzyl)-6-methylchroman-4-one

C17H16O5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
42209
Core Entity Id
85220
Source Entity Count
1
Preferred Name
(3R)-5,7- dihydroxy-3-(4-hydroxybenzyl)-6-methylchroman-4-one
Name En
Pubchem Id
71585044
Smiles Canonical
Cc1c(O)cc2c(c1O)C(=O)[C@H](Cc1ccc(O)cc1)CO2
Molecular Formula
C17H16O5
Molecular Weight
300.3060
Inchikey
BFVOQLBTLZMHPR-LLVKDONJSA-N
Inchi
InChI=1S/C17H16O5/c1-9-13(19)7-14-15(16(9)20)17(21)11(8-22-14)6-10-2-4-12(18)5-3-10/h2-5,7,11,18-20H,6,8H2,1H3/t11-/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.1980
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
2
Drug Likeness
Polar Surface Area
86.9900
Molecular Volume
234.2600
Alogp
3.1980

Names

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

Name
(3R)-5,7- dihydroxy-3-(4-hydroxybenzyl)-6-methylchroman-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R)-5,7- dihydroxy-3-(4-hydroxybenzyl)-6-methylchroman-4-one
Role
preferred
Source
TCMBank
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN007163
Etcm Ingredient
(3R)-5,7- dihydroxy-3-(4-hydroxybenzyl)-6-methylchroman-4-one
Itcmdb Generated
ITX-INGREDIENT-04CDF8BFA63EITX-INGREDIENT-0E7DFA123DD0

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.64124
Jx
1.85284
Jy
1.927
Bic
0.73498
Cic
0.81818
Phi
3.80099
Sic
0.81652
Log D
3.165
Sc 0
22
Sc 1
24
Sc 2
35
Alog P
3.198
Chi 0
15.853
Chi 1
10.4692
Chi 2
9.82679
Pmi X
85.1623
Energy
37.9
Sc 3 C
9
Sc 3 P
47
Smiles
C1([H])([H])Oc(c([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
118
37 Flag
37
Chi 3 C
1.75029
Chi 3 P
8.58335
Chi V 0
12.0365
Chi V 1
6.97518
Chi V 2
5.48518
C Count
17
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.44047
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
80.458
Chi 3 Ch
0
Dipole X
-3.5431
Dipole Y
-1.57727
Dipole Z
-0.31508
Iac Mean
1.42959
Is Chiral
0
Tcm Name
玉竹
Admet Bbb
-0.569
Chi V 3 C
0.76252
Chi V 3 P
3.96608
Es Sum D O
12.601
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
2
Hbd Count
3
Iac Total
54.3247
Jurs Rasa
0.61665
Jurs Rncg
0.1811
Jurs Rncs
9.50851
Jurs Rpcg
0.24484
Jurs Rpcs
1.30099
Jurs Rpsa
0.38334
Jurs Sasa
472.358
Jurs Tasa
291.281
Jurs Tpsa
181.077
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.6112
Shadow Xz
51.8717
Shadow Yz
23.4518
Shadow Nu
3.5755
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/玉竹/Structures/(3R)-5,7- dihydroxy-3-(4-hydroxybenzyl)-6-methylchroman-4-one.mol2
Chi V 3 Ch
0
Dipole Mag
3.89109
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
29.104
Es Sum Ss O
5.528
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.8694
Kappa 2 Am
5.62376
Kappa 3 Am
2.70295
Num Chains
6
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
7.993
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.359
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.2
Es Sum S Ch3
1.543
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-319.713
Jurs Dpsa 3
75.6391
Jurs Fnsa 1
0.83842
Jurs Fnsa 2
-1.67087
Jurs Fnsa 3
-0.14812
Jurs Fpsa 1
0.16157
Jurs Fpsa 2
0.11442
Jurs Fpsa 3
0.01201
Jurs Pnsa 1
396.035
Jurs Pnsa 2
-789.245
Jurs Pnsa 3
-69.9643
Jurs Ppsa 1
76.3223
Jurs Ppsa 3
5.67487
Jurs Wnsa 1
187.07
Jurs Wnsa 2
-372.806
Jurs Wnsa 3
-33.0482
Jurs Wpsa 1
36.0514
Jurs Wpsa 3
2.68057
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
-0.411
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
3.198
Admet Ext Ppb
-3.7581
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
1
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
22
Rad Of Gyration
3.10546
Shadow Xyfrac
0.70537
Shadow Xzfrac
0.72249
Shadow Yzfrac
0.7074
Strain Energy
34.59
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
300.1
Molecular Sasa
481.991
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.022
Shadow Ylength
7.39823
Shadow Zlength
4.48105
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
3
Molecular Savol
426.488
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.59595
Admet Solubility
-3.629
Minimized Energy
3.31
Molecular Weight
300.100
Molecular Volume
234.26
Molecular Weight
300.306
Num Macro Chains
0
Molecular Formula
C17H16O5
Molecular Formula
C17H16O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
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
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.805
Admet Ext Hepatotoxic
-2.00186
Admet Unknown Alog P98
0
Molecular Surface Area
290.29
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
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.323
Admet Ext Ppb Applicability#Md
12.6453
Fda Maximum Daily Dose (Fdamdd)
0.221
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1222
Admet Ext Ppb Applicability#Mdpvalue
0.017518
Molecular Fractional Polar Surface Area
0.299
Admet Ext Hepatotoxic Applicability#Md
10.8937
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.008642
Quantitative Estimate Of Drug Likeness（Qed）
0.793