ITCMDBv1
IngredientID 15102

Coniferylfcrulate

C20H20O6

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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15102
Core Entity Id
19951
Source Entity Count
1
Preferred Name
Coniferylfcrulate
Name En
Pubchem Id
6441913
Smiles Canonical
COc1ccc(/C=C/COC(=O)/C=C/c2ccc(OC)c(O)c2)cc1O
Molecular Formula
C20H20O6
Molecular Weight
356.3740
Inchikey
PGLIMMMHQDNVRS-YZQQHVNFSA-N
Inchi
InChI=1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
Cas Id
63644-62-2
Ob Score
4.5430
Mol Logp
3.3848
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
7
Drug Likeness
0.5840
Polar Surface Area
85.2200
Molecular Volume
278.1700
Alogp
3.6870

Names

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

Name
Coniferylfcrulate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Coniferyl Ferulate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coniferyl ferulate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coniferyl ferulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coniferyl ferulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coniferylfcrulate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coniferylfcrulate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coniferylfcrulate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coniferylfcrulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Coniferylfcrulate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
coniferylferulate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-PROPENOIC ACID, 3-(4-HYDROXY-3-METHOXYPHENYL)-, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPEN-1-YL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
2-PROPENOIC ACID, 3-(4-HYDROXY-3-METHOXYPHENYL)-, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPEN-1-YL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-Hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
3SK9G87Y9Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
3SK9G87Y9Q
Role
alias
Source
HERB_v2
Preferred
No
Name
63644-62-2
Role
alias
Source
HERB_v2
Preferred
No
Name
63644-62-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3823769
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3823769
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3SK9G87Y9Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3SK9G87Y9Q
Role
alias
Source
HERB_v2
Preferred
No
Name
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
coniferylferulate
Role
alias
Source
itcmdb_public
Preferred
No
Name
coniferylferulate
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
宽叶羌活 Notopterygium forbesii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rhizoma et Radix Notopterygii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] ester
Role
alias
Source
TCMBank
Preferred
No
Name
[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
coniferyl ferulate
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Coniferyl Ferulateconiferylferulate川芎CHUAN XIONG2-PROPENOIC ACID, 3-(4-HYDROXY-3-METHOXYPHENYL)-, 3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPEN-1-YL ESTER2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 3-(4-hydroxy-3-methoxyphenyl)-2-propenyl ester3-(4-Hydroxy-3-methoxyphenyl)allyl 3-(4-hydroxy-3-methoxyphenyl)acrylate3SK9G87Y9Q63644-62-2CHEMBL3823769UNII-3SK9G87Y9Q[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal羌活宽叶羌活 Notopterygium forbesiiRhizoma et Radix Notopterygii(E)-3-(4-hydroxy-3-methoxy-phenyl)acrylic acid [(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enyl] ester(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] ester[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enyl] (E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoate1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
63644-62-2
Herb
HBIN021367HBIN021368
Npass
NPC246704
Tcmsp
MOL002192MOL008288
Sym Map
SMIT04486SMIT09598
Tcm Id
19805
Pub Chem
6441913
Tcmbank
TCMBANKIN015696TCMBANKIN031313TCMBANKIN039998
Etcm Ingredient
Coniferyl ferulateConiferylfcrulate
Itcmdb Generated
ITX-INGREDIENT-45896606F546ITX-INGREDIENT-793D82E0EC52ITX-INGREDIENT-EBA9F2280E28

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.6714
Jx
1.7749
Jy
1.86806
Bic
0.71014
Cic
1.02903
Phi
7.40278
Sic
0.78107
Log D
3.67
Sc 0
26
Sc 1
27
Sc 2
35
Type
Other ingredients
Alog P
3.687
Chi 0
18.9409
Chi 1
12.5284
Chi 2
10.6164
In Ch I
InChI=1S/C20H20O6/c1-24-18-12-14(5-8-16(18)21)4-3-11-26-20(23)10-7-15-6-9-17(22)19(13-15)25-2/h3-10,12-13,21-22H,11H2,1-2H3/b4-3+,10-7+
Mol Wt
356.374
Pmi X
100.704
Cas Id
63644-62-2
Energy
28.29
Sc 3 C
7
Sc 3 P
42
Smiles
C(\C([H])=C([H])\c1c([H])c([H])c(OC([H])([H])[H])c(O[H])c1[H])(=O)OC([H])([H])\C([H])=C([H])\c2c([H])c([H])c(OC([H])([H])[H])c(O[H])c2[H]
Zagreb
124
37 Flag
37
Chi 3 C
1.50166
Chi 3 P
8.58688
Chi V 0
14.508
Chi V 1
7.78589
Chi V 2
5.22831
C Count
20
Kappa 1
22.2908
Kappa 2
11.7551
Kappa 3
7.5102
Mol Log P
3.384800000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.149
Chi 3 Ch
0
Dipole X
1.63036
Dipole Y
2.98573
Dipole Z
-0.00044
Iac Mean
1.42819
In Ch Ikey
PGLIMMMHQDNVRS-YZQQHVNFSA-N
Is Chiral
0
Ob Score
4.5434.5432434.543243354
Suppress
0
Tcm Name
川芎
Admet Bbb
-0.371
Chi V 3 C
0.48751
Chi V 3 P
3.4498
Es Sum D O
11.686
Es Sum T N
0
E Adj Equ
332.611
E Adj Mag
429.05
Hba Count
4
Hbd Count
2
Iac Total
65.697
Jurs Rasa
0.68167
Jurs Rncg
0.14962
Jurs Rncs
7.18217
Jurs Rpcg
0.32837
Jurs Rpcs
2.77587
Jurs Rpsa
0.31832
Jurs Sasa
618.28
Jurs Tasa
421.463
Jurs Tpsa
196.816
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
106.151
Shadow Xz
62.8806
Shadow Yz
22.712
Shadow Nu
6.39626
Tcm Name2
宽叶羌活 Notopterygium forbesii
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/coniferylferulate.mol2
Chi V 3 Ch
0
Dipole Mag
3.40186
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
19.368
Es Sum Ss O
14.967
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.7113
Kappa 2 Am
9.76458
Kappa 3 Am
6.01266
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.762
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.182
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.185
Es Sum Dss C
-0.512
Es Sum S Ch3
2.938
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-202.855
Jurs Dpsa 3
84.3478
Jurs Fnsa 1
0.66404
Jurs Fnsa 2
-1.58963
Jurs Fnsa 3
-0.11586
Jurs Fpsa 1
0.33595
Jurs Fpsa 2
0.29222
Jurs Fpsa 3
0.02057
Jurs Pnsa 1
410.567
Jurs Pnsa 2
-982.835
Jurs Pnsa 3
-71.6298
Jurs Ppsa 1
207.713
Jurs Ppsa 3
12.718
Jurs Wnsa 1
253.845
Jurs Wnsa 2
-607.667
Jurs Wnsa 3
-44.2872
Jurs Wpsa 1
128.424
Jurs Wpsa 3
7.8633
Num Pi Bonds
0
Tcm Name En
CHUAN XIONG
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
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
0.087
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
6
Num H Donors
2
Admet Alog P98
3.687
Admet Ext Ppb
1.49669
Drug Likeness
0.584
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
4
Es Count Dss C
1
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
20
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
5.64857
Shadow Xyfrac
0.57776
Shadow Xzfrac
0.85015
Shadow Yzfrac
0.79069
Strain Energy
31.64
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
356.126
Molecular Sasa
590.954
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.7507
Shadow Ylength
8.44692
Shadow Zlength
3.40053
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=CC(=C1)/C=C/COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
Molecular Savol
523.348
Molecule Weight
356.4
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.41509
Admet Solubility
-3.564
Canonical Smiles
COC1=C(C=CC(=C1)C=CCOC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Minimized Energy
-3.35
Molecular Weight
356.130
Molecular Volume
278.17
Molecular Weight
356.369356.37
Num Macro Chains
0
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Molecular Formula
C20H20O6
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.883
Admet Ext Hepatotoxic
-8.60798
Admet Unknown Alog P98
0
Molecular Surface Area
375.22
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
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.224
Admet Ext Ppb Applicability#Md
12.6975
Fda Maximum Daily Dose (Fdamdd)
0.3430.664
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8665
Admet Ext Ppb Applicability#Mdpvalue
0.014955
Molecular Fractional Polar Surface Area
0.227
Admet Ext Hepatotoxic Applicability#Md
11.7983
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.7e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000363
Quantitative Estimate Of Drug Likeness（Qed）
0.584