ITCMDBv1
IngredientID 6332

(4r)-2-allyl-4-[(e)-2-(4-hydroxy-3-methoxyphenyl)-1-methylvinyl]-4,5-dimethoxy-1-cyclohexa-2,5-dienone

C21H24O5

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6332
Core Entity Id
10218
Source Entity Count
1
Preferred Name
(4r)-2-allyl-4-[(e)-2-(4-hydroxy-3-methoxyphenyl)-1-methylvinyl]-4,5-dimethoxy-1-cyclohexa-2,5-dienone
Name En
Pubchem Id
11717379
Smiles Canonical
CC(=CC1=CC(=C(C=C1)O)OC)C2(C=C(C(=O)C=C2OC)CC=C)OC
Molecular Formula
C21H24O5
Molecular Weight
356.4180
Inchikey
JSWLJDNWLQCBNE-PAGBRTJLSA-N
Inchi
InChI=1S/C21H24O5/c1-6-7-16-13-21(26-5,20(25-4)12-18(16)23)14(2)10-15-8-9-17(22)19(11-15)24-3/h6,8-13,22H,1,7H2,2-5H3/b14-10+/t21-/m1/s1
Isomeric Smiles
C/C(=C\C1=CC(=C(C=C1)O)OC)/[C@@]2(C=C(C(=O)C=C2OC)CC=C)OC
Cas Id
Ob Score
55.1440
Mol Logp
3.8048
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
7
Drug Likeness
0.7530
Polar Surface Area
64.9900
Molecular Volume
303.5500
Alogp
3.4610

Names

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

Name
(4R)-2-Allyl-4-[(E)-2-(4-Hydroxy-3-Methoxyphenyl)-1-Methylvinyl]-4,5-Dimethoxy-1-Cyclohexa-2,5-Dienone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4R)-2-allyl-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)-1-methylvinyl]-4,5-dimethoxy-1-cyclohexa-2,5-dienone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4r)-2-allyl-4-[(e)-2-(4-hydroxy-3-methoxyphenyl)-1-methylvinyl]-4,5-dimethoxy-1-cyclohexa-2,5-dienone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4r)-2-allyl-4-[(e)-2-(4-hydroxy-3-methoxyphenyl)-1-methylvinyl]-4,5-dimethoxy-1-cyclohexa-2,5-dienone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4R)-2-allyl-4-[(E)-2-(4-hydroxy-3-methoxy-phenyl)-1-methyl-vinyl]-4,5-dimethoxy-cyclohexa-2,5-dien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-4-((E)-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl)-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4R)-4-[(E)-1-(4-hydroxy-3-methoxy-phenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enyl-cyclohexa-2,5-dien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-4-[(E)-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
895543-36-9
Role
alias
Source
HERB_v2
Preferred
No
Name
895543-36-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL526286
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL526286
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0890029
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0890029
Role
alias
Source
itcmdb_public
Preferred
No
Name
G89099
Role
alias
Source
HERB_v2
Preferred
No
Name
G89099
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N11934
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11934
Role
alias
Source
itcmdb_public
Preferred
No
Name
PIPERKADSIN A
Role
alias
Source
HERB_v2
Preferred
No
Name
PIPERKADSIN A
Role
alias
Source
itcmdb_public
Preferred
No
Name
piperkadsin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper kadsura
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(4R)-2-allyl-4-[(E)-2-(4-hydroxy-3-methoxy-phenyl)-1-methyl-vinyl]-4,5-dimethoxy-cyclohexa-2,5-dien-1-one(4R)-4-((E)-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl)-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one(4R)-4-[(E)-1-(4-hydroxy-3-methoxy-phenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enyl-cyclohexa-2,5-dien-1-one(4R)-4-[(E)-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one895543-36-9CHEMBL526286CS-0890029G89099HY-N11934PIPERKADSIN A海风藤Piper kadsura15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN010836
Npass
NPC286573
Tcmid
9209
Tcmsp
MOL000327
Sym Map
SMIT02951
Pub Chem
11717379
Tcmbank
TCMBANKIN008422TCMBANKIN020442
Etcm Ingredient
piperkadsin A
Itcmdb Generated
ITX-INGREDIENT-1F36988C51DCITX-INGREDIENT-F44AC05E6F08

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.92102
Jx
2.48128
Jy
2.59014
Bic
0.76444
Cic
0.7794
Phi
6.4488
Sic
0.83418
Log D
3.458
Sc 0
26
Sc 1
27
Sc 2
38
Type
Other ingredients
Alog P
3.461
Chi 0
19.3196
Chi 1
12.4106
Chi 2
10.6192
In Ch I
InChI=1S/C21H24O5/c1-6-7-16-13-21(26-5,20(25-4)12-18(16)23)14(2)10-15-8-9-17(22)19(11-15)24-3/h6,8-13,22H,1,7H2,2-5H3/b14-10+/t21-/m1/s1
Mol Wt
356.4180000000001
Pmi X
238.774
Energy
29.81
Sc 3 C
11
Sc 3 P
52
Smiles
C([H])(=C(\[C@]1(OC([H])([H])[H])C([H])=C(C([H])([H])C([H])=C([H])[H])C(=O)C([H])=C1OC([H])([H])[H])/C([H])([H])[H])/c(c([H])c([H])c2O[H])c([H])c2OC([H])([H])[H]
Zagreb
130
37 Flag
37
Chi 3 C
1.8817
Chi 3 P
9.39061
Chi V 0
15.5359
Chi V 1
8.15498
Chi V 2
5.93774
C Count
21
Kappa 1
22.2908
Kappa 2
9.97229
Kappa 3
4.8994
Mol Log P
3.804800000000004
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
103.859
Chi 3 Ch
0
Dipole X
-5.40306
Dipole Y
1.32185
Dipole Z
0.65384
Iac Mean
1.3661
In Ch Ikey
JSWLJDNWLQCBNE-PAGBRTJLSA-N
Is Chiral
0
Ob Score
55.14455.1442255.14422024
Suppress
0
Tcm Name
海风藤
Admet Bbb
-0.111
Chi V 3 C
0.825
Chi V 3 P
4.40114
Es Sum D O
12.267
Es Sum T N
0
E Adj Equ
351.62
E Adj Mag
474.842
Hba Count
4
Hbd Count
1
Iac Total
68.3054
Jurs Rasa
0.76488
Jurs Rncg
0.16597
Jurs Rncs
2.63191
Jurs Rpcg
0.23554
Jurs Rpcs
1.8774
Jurs Rpsa
0.23511
Jurs Sasa
577.854
Jurs Tasa
441.993
Jurs Tpsa
135.861
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
95.6494
Shadow Xz
58.367
Shadow Yz
49.8026
Shadow Nu
2.10484
Tcm Name2
Piper kadsura
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/海风藤/Piper kadsura/structure/piperkadsin A.mol2
Chi V 3 Ch
0
Dipole Mag
5.60069
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
9.761
Es Sum Ss O
16.428
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.0074
Kappa 2 Am
8.38031
Kappa 3 Am
3.94222
Num Hdonors
1
Num Chains
8
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
5.053
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.263
Es Sum Aas N
0
Es Sum D Ch2
3.703
Es Sum Dds N
0
Es Sum Ds Ch
6.811
Es Sum Dss C
1.708
Es Sum S Ch3
6.47
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-151.802
Jurs Dpsa 3
68.761
Jurs Fnsa 1
0.63134
Jurs Fnsa 2
-1.38047
Jurs Fnsa 3
-0.10129
Jurs Fpsa 1
0.36865
Jurs Fpsa 2
0.28775
Jurs Fpsa 3
0.01771
Jurs Pnsa 1
364.828
Jurs Pnsa 2
-797.71
Jurs Pnsa 3
-58.5272
Jurs Ppsa 1
213.026
Jurs Ppsa 3
10.2338
Jurs Wnsa 1
210.818
Jurs Wnsa 2
-460.96
Jurs Wnsa 3
-33.8202
Jurs Wpsa 1
123.098
Jurs Wpsa 3
5.91365
Num Pi Bonds
0
Tcm Name En
Piper kadsura
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
64.906
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.442
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.994
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.461
Admet Ext Ppb
0.518775
Drug Likeness
0.753
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
4
Es Count S Ch3
4
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
5
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
3.22277
Shadow Xyfrac
0.54644
Shadow Xzfrac
0.5537
Shadow Yzfrac
0.59887
Strain Energy
20.25
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
356.162
Molecular Sasa
583.924
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.8955
Shadow Ylength
11.7513
Shadow Zlength
7.07677
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
C/C(=C\C1=CC(=C(C=C1)O)OC)/[C@@]2(C=C(C(=O)C=C2OC)CC=C)OC
Molecular Savol
511.839
Molecule Weight
356.45
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.2377
Admet Solubility
-4.042
Canonical Smiles
CC(=CC1=CC(=C(C=C1)O)OC)C2(C=C(C(=O)C=C2OC)CC=C)OC
Herb Alias Names
PIPERKADSIN A895543-36-9(4R)-4-[(E)-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one(4R)-4-((E)-1-(4-hydroxy-3-methoxyphenyl)prop-1-en-2-yl)-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-oneCHEMBL526286HY-N11934CS-0890029G89099
Minimized Energy
9.56
Molecular Weight
356.160
Molecular Volume
303.55
Molecular Weight
356.45
Num Macro Chains
0
Molecular Formula
C21H24O5
Molecular Formula
C21H24O5
Molecular Formula
C21H24O5
Num Rotatable Bonds
7
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
7
Molecular Polar Sasa
97.0842
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.035
Admet Ext Hepatotoxic
-8.99746
Admet Unknown Alog P98
0
Molecular Surface Area
394.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
64.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
14.5509
Fda Maximum Daily Dose (Fdamdd)
0.660
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.281
Admet Ext Ppb Applicability#Mdpvalue
7e-06
Molecular Fractional Polar Surface Area
0.164
Admet Ext Hepatotoxic Applicability#Md
13.524
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.753