ITCMDBv1
IngredientID 3445

3-(4-hydroxyphenyl)-trans-propenoicacid-2,3-dihydroxypropyl ester

C15H16O7

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3445
Core Entity Id
7016
Source Entity Count
1
Preferred Name
3-(4-hydroxyphenyl)-trans-propenoicacid-2,3-dihydroxypropyl ester
Name En
Pubchem Id
5318320
Smiles Canonical
CCC(=O)OC(=C(C(=O)O)OC(=O)CC)C1=CC=C(C=C1)O
Molecular Formula
C15H16O7
Molecular Weight
308.2860
Inchikey
ARVQXVLVLVKNDC-BUHFOSPRSA-N
Inchi
InChI=1S/C15H16O7/c1-3-11(17)21-13(9-5-7-10(16)8-6-9)14(15(19)20)22-12(18)4-2/h5-8,16H,3-4H2,1-2H3,(H,19,20)/b14-13+
Isomeric Smiles
CCC(=O)O/C(=C(\C(=O)O)/OC(=O)CC)/C1=CC=C(C=C1)O
Cas Id
Ob Score
Mol Logp
2.0518
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
6
Drug Likeness
0.4700
Polar Surface Area
110.1300
Molecular Volume
239.0700
Alogp
1.9630

Names

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

Name
3-(4-Hydroxyphenyl)-Trans-Propenoicacid-2,3-Dihydroxypropyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(4-Hydroxyphenyl)-trans-propenoic acid-2,3-dihydroxypropyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-(4-Hydroxyphenyl)-trans-propenoic acid-2,3-dihydroxypropyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(4-hydroxyphenyl)-trans-propenoicacid-2,3-dihydroxypropyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(4-hydroxyphenyl)-trans-propenoicacid-2,3-dihydroxypropyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蒲黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PU HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Longbract Cattail Pollen
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-(4-Hdroxyphenyl)-Trans-Propenoic Acid-2,3-Dihydroxypropyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-(4-Hdroxyphenyl)-trans-propenoic acid-2,3-dihydroxypropyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longbract Cattail Pol len
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-(4-Hydroxyphenyl)-trans-propenoic acid-2,3-dihydroxypropyl ester蒲黄PU HUANGLongbract Cattail Pollen3-(4-Hdroxyphenyl)-Trans-Propenoic Acid-2,3-Dihydroxypropyl EsterLongbract Cattail Pol len

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007487
Tcmid
1063531259
Sym Map
SMIT15899SMIT19260
Pub Chem
5318320
Tcmbank
TCMBANKIN035404TCMBANKIN027373
Etcm Ingredient
3-(4-Hydroxyphenyl)-trans-propenoic acid-2,3-dihydroxypropyl ester3-(4-Hdroxyphenyl)-trans-propenoic acid-2,3-dihydroxypropyl ester
Itcmdb Generated
ITX-INGREDIENT-036AFFB34C2FITX-INGREDIENT-78D741B0C9BBITX-INGREDIENT-56C1968423B9ITX-INGREDIENT-8B1D7E4C5575

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.3342
Jx
3.21475
Jy
3.43837
Bic
0.68633
Cic
1.12522
Phi
6.73896
Sic
0.74767
Log D
0.499
Sc 0
22
Sc 1
22
Sc 2
29
Type
Other ingredients
Alog P
1.963
Chi 0
16.6983
Chi 1
10.3834
Chi 2
9.08992
In Ch I
InChI=1S/C15H16O7/c1-3-11(17)21-13(9-5-7-10(16)8-6-9)14(15(19)20)22-12(18)4-2/h5-8,16H,3-4H2,1-2H3,(H,19,20)/b14-13+
Mol Wt
308.286
Pmi X
280.516
Energy
40.66
Sc 3 C
7
Sc 3 P
34
Smiles
c1([H])c([H])c(\C(\OC(=O)C([H])([H])C([H])([H])[H])=C(\C(O[H])=O)/OC(C([H])([H])C([H])([H])[H])=O)c([H])c([H])c1O[H]
Zagreb
102
Chi 3 C
1.63819
Chi 3 P
6.81517
Chi V 0
12.1593
Chi V 1
6.56877
Chi V 2
4.16552
Kappa 1
20.0454
Kappa 2
9.9881
Kappa 3
6.57439
Mol Log P
2.051800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
76.17
Chi 3 Ch
0
Dipole X
-1.90228
Dipole Y
-5.88227
Dipole Z
-0.01825
Iac Mean
1.50437
In Ch Ikey
ARVQXVLVLVKNDC-BUHFOSPRSA-N
Is Chiral
0
Suppress
0
Tcm Name
蒲黄
Chi V 3 C
0.42342
Chi V 3 P
2.5391
Es Sum D O
34.203
Es Sum T N
0
E Adj Equ
255.981
E Adj Mag
339.763
Hba Count
5
Hbd Count
1
Iac Total
57.1664
Jurs Rasa
0.61655
Jurs Rncg
0.15725
Jurs Rncs
8.18876
Jurs Rpcg
0.24201
Jurs Rpcs
2.3966
Jurs Rpsa
0.38344
Jurs Sasa
497.111
Jurs Tasa
306.497
Jurs Tpsa
190.614
Num Atoms
22
Num Bonds
22
Num Rings
1
Shadow Xy
89.3226
Shadow Xz
37.2629
Shadow Yz
32.5559
Shadow Nu
3.78186
Tcm Name2
PU HUANG
V Adj Equ
212.717
V Adj Mag
240.215
Mol2 Path
/TCM_database/2007_3d_all/10636.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
6.18223
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
18.486
Es Sum Ss O
9.75
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8605
Kappa 2 Am
8.30085
Kappa 3 Am
5.26948
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
5.262
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.132
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-4.176
Es Sum S Ch3
3.037
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-253.169
Jurs Dpsa 3
73.1666
Jurs Fnsa 1
0.75464
Jurs Fnsa 2
-1.73202
Jurs Fnsa 3
-0.12025
Jurs Fpsa 1
0.24535
Jurs Fpsa 2
0.32128
Jurs Fpsa 3
0.02694
Jurs Pnsa 1
375.14
Jurs Pnsa 2
-861.005
Jurs Pnsa 3
-59.7742
Jurs Ppsa 1
121.971
Jurs Ppsa 3
13.3924
Jurs Wnsa 1
186.486
Jurs Wnsa 2
-428.015
Jurs Wnsa 3
-29.7144
Jurs Wpsa 1
60.633
Jurs Wpsa 3
6.65752
Num Pi Bonds
0
Tcm Name En
Longbract Cattail Pollen
Admet Psa 2 D
111.393
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.031
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
7
Num H Donors
2
Admet Alog P98
1.963
Admet Ext Ppb
-5.5183
Drug Likeness
0.47
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
5
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
22
Rad Of Gyration
3.0132
Shadow Xyfrac
0.58885
Shadow Xzfrac
0.82828
Shadow Yzfrac
0.81167
Strain Energy
20.27
Es Count Ss Ch2
2
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
308.09
Molecular Sasa
503.571
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0437
Shadow Ylength
11.6292
Shadow Zlength
3.44902
Admet Bbb Level
4
Isomeric Smiles
CCC(=O)O/C(=C(\C(=O)O)/OC(=O)CC)/C1=CC=C(C=C1)O
Molecular Savol
444.29
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.5683
Admet Solubility
-2.348
Canonical Smiles
CCC(=O)OC(=C(C(=O)O)OC(=O)CC)C1=CC=C(C=C1)O
Minimized Energy
20.39
Molecular Weight
308.090
Molecular Volume
239.07
Molecular Weight
308.283
Molecule Formula
C15H16O7
Num Macro Chains
0
Molecular Formula
C15H16O7
Molecular Formula
C15H16O7
Molecular Formula
C15H16O7
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
180.233
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.316
Admet Ext Hepatotoxic
-1.63197
Admet Unknown Alog P98
0
Molecular Surface Area
318.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
110.13
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.357
Admet Ext Ppb Applicability#Md
10.1948
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8455
Admet Ext Ppb Applicability#Mdpvalue
0.851233
Molecular Fractional Polar Surface Area
0.345
Admet Ext Hepatotoxic Applicability#Md
7.83749
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000438
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.923481
Quantitative Estimate Of Drug Likeness（Qed）
0.470