ITCMDBv1
IngredientID 41177

1-(4-Hydroxy-3-Methoxyphenyl-2-[4-(Omega-Hydroxypropyl)-2-Methoxyphenoxy]-Propane-1,3-Diol

C20H26O7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
41177
Core Entity Id
84188
Source Entity Count
1
Preferred Name
1-(4-Hydroxy-3-Methoxyphenyl-2-[4-(Omega-Hydroxypropyl)-2-Methoxyphenoxy]-Propane-1,3-Diol
Name En
Pubchem Id
5318277
Smiles Canonical
COc1cc(C(O)C(CO)Oc2ccc(CCCO)cc2OC)ccc1O
Molecular Formula
C20H26O7
Molecular Weight
378.4160
Inchikey
DBIKJXXBCAHHMC-UHFFFAOYSA-N
Inchi
InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.2730
Num H Donors
4
Num H Acceptors
7
Num Rotatable Bonds
10
Drug Likeness
Polar Surface Area
108.6100
Molecular Volume
315.5500
Alogp
2.2730

Names

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

Name
1-(4-Hydroxy-3-Methoxyphenyl-2-[4-(Omega-Hydroxypropyl)-2-Methoxyphenoxy]-Propane-1,3-Diol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-(4-Hydroxy-3-methoxyphenyl-2-[4-(omega-hydroxypropyl)-2-methoxyphenoxy]-propane-1,3-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-(4-Hydroxy-3-methoxyphenyl-2-[4-(omega-hydroxypropyl)-2-methoxyphenoxy]-propane-1,3-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
厚朴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU PO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Officinal Mangolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(4-hydroxy-3-methoxyphenyl)-2-[4-([omega]hydroxypropyl)-2-methoxyphenoxy]-l,3-propanediol
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-hydroxy-3-methoxyphenyl-2-[4-(ω-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

厚朴HOU POOfficinal Mangolia1-(4-hydroxy-3-methoxyphenyl)-2-[4-([omega]hydroxypropyl)-2-methoxyphenoxy]-l,3-propanediol1-(4-hydroxy-3-methoxyphenyl-2-[4-(ω-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001474HBIN001475
Tcmbank
TCMBANKIN003671TCMBANKIN061634
Etcm Ingredient
1-(4-Hydroxy-3-methoxyphenyl-2-[4-(omega-hydroxypropyl)-2-methoxyphenoxy]-propane-1,3-diol
Itcmdb Generated
ITX-INGREDIENT-2E9DA52D9530ITX-INGREDIENT-4955CD52A875

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.83803
Jx
2.10974
Jy
2.23048
Bic
0.75441
Cic
0.91684
Phi
8.33185
Sic
0.80717
Log D
2.272
Sc 0
27
Sc 1
28
Sc 2
37
Type
Other ingredients
Alog P
2.273
Chi 0
19.8112
Chi 1
13.0319
Chi 2
10.7316
Pmi X
194.78
Energy
38.99
Sc 3 C
8
Sc 3 P
48
Smiles
COC1=C(C=CC(=C1)CCCO)OC(CO)C(C2=CC(=C(C=C2)O)OC)Oc1(OC([H])([H])[H])c([H])c([C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])Oc2c(c([H])c(C([H])([H])C([H])([H])C([H])([H])O[H])c([H])c2[H])OC([H])([H])[H])c([H])c([H])c1O[H]
Zagreb
130
Chi 3 C
1.4656
Chi 3 P
9.28318
Chi V 0
15.4608
Chi V 1
8.63871
Chi V 2
6.02737
Kappa 1
23.2806
Kappa 2
11.87
Kappa 3
6.5
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.85
Chi 3 Ch
0
Dipole X
5.64178
Dipole Y
-2.42569
Dipole Z
-1.31015
Iac Mean
1.42034
Is Chiral
0
Suppress
0
Tcm Name
厚朴
Chi V 3 C
0.62616
Chi V 3 P
4.20734
Es Sum D O
0
Es Sum T N
0
E Adj Equ
353.544
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
75.2783
Jurs Rasa
0.66184
Jurs Rncg
0.1372
Jurs Rncs
7.49728
Jurs Rpcg
0.13907
Jurs Rpcs
1.54513
Jurs Rpsa
0.33815
Jurs Sasa
601.399
Jurs Tasa
398.035
Jurs Tpsa
203.363
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
104.582
Shadow Xz
68.7745
Shadow Yz
39.5597
Shadow Nu
3.27013
Tcm Name2
HOU PO
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/4106.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
6.27934
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
38.927
Es Sum Ss O
16.179
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.46
Kappa 2 Am
10.4828
Kappa 3 Am
5.56807
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
9.776
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.442
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
Es Sum S Ch3
2.918
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-124.143
Jurs Dpsa 3
96.3572
Jurs Fnsa 1
0.60321
Jurs Fnsa 2
-1.74236
Jurs Fnsa 3
-0.13669
Jurs Fpsa 1
0.39678
Jurs Fpsa 2
0.33477
Jurs Fpsa 3
0.02353
Jurs Pnsa 1
362.771
Jurs Pnsa 2
-1047.85
Jurs Pnsa 3
-82.2012
Jurs Ppsa 1
238.628
Jurs Ppsa 3
14.1561
Jurs Wnsa 1
218.17
Jurs Wnsa 2
-630.175
Jurs Wnsa 3
-49.4357
Jurs Wpsa 1
143.51
Jurs Wpsa 3
8.51343
Num Pi Bonds
0
Tcm Name En
Officinal Mangolia
Admet Psa 2 D
110.052
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.019
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.098
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
2.273
Admet Ext Ppb
-6.32973
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
26
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
3.87061
Shadow Xyfrac
0.56255
Shadow Xzfrac
0.63756
Shadow Yzfrac
0.69586
Strain Energy
37.56
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
378.168
Molecular Sasa
613.735
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.7817
Shadow Ylength
9.8983
Shadow Zlength
5.74339
Admet Bbb Level
4
Molecular Savol
534.971
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.59557
Admet Solubility
-2.198
Minimized Energy
1.43
Molecular Weight
378.170
Molecular Volume
315.55
Molecular Weight
378.416
Num Macro Chains
0
Molecular Formula
C20H26O7
Molecular Formula
C20H26O7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
10
Molecular Polar Sasa
176.75
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.459
Admet Ext Hepatotoxic
-7.14964
Admet Unknown Alog P98
0
Molecular Surface Area
400.72
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
108.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.287
Admet Ext Ppb Applicability#Md
12.4567
Fda Maximum Daily Dose (Fdamdd)
0.026
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.8609
Admet Ext Ppb Applicability#Mdpvalue
0.030205
Molecular Fractional Polar Surface Area
0.271
Admet Ext Hepatotoxic Applicability#Md
10.2062
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.056436
Quantitative Estimate Of Drug Likeness（Qed）
0.499