ITCMDBv1
IngredientID 21003

Hancinone

C20H20O5

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

Scalar fields from the final ingredient record.

Ingredient Id
21003
Core Entity Id
26530
Source Entity Count
1
Preferred Name
Hancinone
Name En
Pubchem Id
101370414
Smiles Canonical
C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc3c(c1)OCO3)[C@H]2C
Molecular Formula
C20H20O5
Molecular Weight
340.3750
Inchikey
GGRIWHJBFXFKGS-CFGAKRJMSA-N
Inchi
InChI=1S/C20H20O5/c1-4-5-14-10-20(22-3)12(2)19(25-18(20)9-15(14)21)13-6-7-16-17(8-13)24-11-23-16/h4,6-10,12,19H,1,5,11H2,2-3H3/t12-,19+,20+/m1/s1
Isomeric Smiles
C/C(=C\C1=CC(=C(C(=C1)OC)OC)OC)/C2(C=C(C(=O)C=C2OC)CC=C)OC
Cas Id
111843-10-8
Ob Score
39.3120
Mol Logp
3.4770
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.5810
Polar Surface Area
53.9900
Molecular Volume
271.9900
Alogp
2.9310

Names

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

Name
Hancinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hancinone C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hancinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hancinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hancinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hancinone C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hancinone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hancinone C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hancinone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hancinone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hancinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
hancinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山蒟
Role
TCM_name
Source
TCMBank
Preferred
No
Name
辛夷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flos Magnoliae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Hance Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,3aS)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,3aS)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
104013-61-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
104013-61-8
Role
alias
Source
HERB_v2
Preferred
No
Name
111843-10-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
111843-10-8
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Cyclohexadien-1-one, 4,5-dimethoxy-4-(1-methyl-2-(3,4,5-trimethoxyphenyl)ethenyl)-2-(2-propenyl)-, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-Cyclohexadien-1-one, 4,5-dimethoxy-4-(1-methyl-2-(3,4,5-trimethoxyphenyl)ethenyl)-2-(2-propenyl)-, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-dimethoxy-2-prop-2-enyl-4-[(E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexa-2,5-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5-dimethoxy-2-prop-2-enyl-4-[(E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexa-2,5-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948902
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948902
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762656
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762656
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0204047
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0204047
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-53831
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-53831
Role
alias
Source
HERB_v2
Preferred
No
Name
F92778
Role
alias
Source
itcmdb_public
Preferred
No
Name
F92778
Role
alias
Source
HERB_v2
Preferred
No
Name
F92848
Role
alias
Source
HERB_v2
Preferred
No
Name
F92848
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9873
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9873
Role
alias
Source
HERB_v2
Preferred
No
Name
hancinone c
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.

Hancinone C山蒟辛夷SHAN JUFlos MagnoliaeHance Pepper(2S,3R,3aS)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-one104013-61-8111843-10-82,5-Cyclohexadien-1-one, 4,5-dimethoxy-4-(1-methyl-2-(3,4,5-trimethoxyphenyl)ethenyl)-2-(2-propenyl)-, (E)-4,5-dimethoxy-2-prop-2-enyl-4-[(E)-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]cyclohexa-2,5-dien-1-oneAKOS032948902AKOS040762656CS-0204047DA-53831F92778F92848HY-N98731.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
111843-10-8
Herb
HBIN028767HBIN028769
Npass
NPC126243NPC305145
Tcmid
92089210
Tcmsp
MOL000315MOL005430
Sym Map
SMIT02939SMIT07189
Pub Chem
1013704146443896
Tcmbank
TCMBANKIN046410TCMBANKIN048196
Etcm Ingredient
Hancinone Chancinone
Itcmdb Generated
ITX-INGREDIENT-A703A51F3F70ITX-INGREDIENT-E3AA6D1ED80D

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.16385
Jx
1.67236
Jy
1.75572
Bic
0.81178
Cic
0.47999
Phi
3.96466
Sic
0.89663
Log D
2.931
Sc 0
25
Sc 1
28
Sc 2
42
Type
Other ingredients
Alog P
2.931
Chi 0
17.6041
Chi 1
12.0857
Chi 2
10.9619
In Ch I
InChI=1S/C20H20O5/c1-4-5-14-10-20(22-3)12(2)19(25-18(20)9-15(14)21)13-6-7-16-17(8-13)24-11-23-16/h4,6-10,12,19H,1,5,11H2,2-3H3/t12-,19+,20+/m1/s1InChI=1S/C23H28O6/c1-8-9-17-14-23(29-7,21(27-5)13-18(17)24)15(2)10-16-11-19(25-3)22(28-6)20(12-16)26-4/h8,10-14H,1,9H2,2-7H3/b15-10+
Mol Wt
340.3750000000001400.4710000000002
Pmi X
125.359
Cas Id
111843-10-8
Energy
85.98
Sc 3 C
12
Sc 3 P
62
Smiles
c12c(OC([H])([H])O1)c([H])c([H])c([C@]3([H])[C@@]([H])(C([H])([H])[H])[C@]4(OC([H])([H])[H])C(=C([H])C(=O)C(C([H])([H])C([H])=C([H])[H])=C4[H])O3)c2[H]
Zagreb
140
37 Flag
37
Chi 3 C
1.87383
Chi 3 P
10.2755
Chi V 0
14.2814
Chi V 1
8.29274
Chi V 2
6.47227
C Count
20
Kappa 1
18.3673
Kappa 2
7.19727
Kappa 3
3.02185
Mol Log P
3.4770000000000024.116400000000004
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
93.851
Chi 3 Ch
0
Dipole X
3.6235
Dipole Y
-2.09421
Dipole Z
0.73665
Iac Mean
1.39214
In Ch Ikey
GGRIWHJBFXFKGS-CFGAKRJMSA-NLNCSXXRCEFAYFK-XNTDXEJSSA-N
Is Chiral
0
Ob Score
39.31239.3124459.04593459.0459344459.046
Suppress
0
Tcm Name
山蒟辛夷
Admet Bbb
-0.087
Chi V 3 C
0.93792
Chi V 3 P
5.16413
Es Sum D O
12.323
Es Sum T N
0
E Adj Equ
385.13
E Adj Mag
536.955
Hba Count
5
Hbd Count
0
Iac Total
62.6466
Jurs Rasa
0.77248
Jurs Rncg
0.17994
Jurs Rncs
2.39081
Jurs Rpcg
0.19013
Jurs Rpcs
1.05624
Jurs Rpsa
0.22751
Jurs Sasa
528.397
Jurs Tasa
408.179
Jurs Tpsa
120.218
Num Atoms
25
Num Bonds
28
Num Rings
4
Shadow Xy
90.0705
Shadow Xz
58.5305
Shadow Yz
34.2198
Shadow Nu
2.6107
Tcm Name2
SHAN JU
V Adj Equ
271.958
V Adj Mag
325.212
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/辛夷/structure/hancinone.mol2/TCM_database/2007_3d_all/09211.mol2
Reference
54, 660, 4439660
Chi V 3 Ch
0
Dipole Mag
4.24949
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
0
Es Sum Ss O
22.875
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4201
Kappa 2 Am
6.03627
Kappa 3 Am
2.43075
Num Hdonors
0
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.778
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.41
Es Sum Aas N
0
Es Sum D Ch2
3.726
Es Sum Dds N
0
Es Sum Ds Ch
5.164
Es Sum Dss C
1.186
Es Sum S Ch3
3.713
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-188.328
Jurs Dpsa 3
65.9298
Jurs Fnsa 1
0.6782
Jurs Fnsa 2
-1.38267
Jurs Fnsa 3
-0.09783
Jurs Fpsa 1
0.32179
Jurs Fpsa 2
0.31112
Jurs Fpsa 3
0.02694
Jurs Pnsa 1
358.363
Jurs Pnsa 2
-730.596
Jurs Pnsa 3
-51.6921
Jurs Ppsa 1
170.034
Jurs Ppsa 3
14.2377
Jurs Wnsa 1
189.358
Jurs Wnsa 2
-386.045
Jurs Wnsa 3
-27.3139
Jurs Wpsa 1
89.8457
Jurs Wpsa 3
7.52316
Num Pi Bonds
0
Tcm Name En
Flos MagnoliaeHance Pepper
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
53.021
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.74
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.26
Es Sum Sss Nh
0
Es Sum Ssss C
-0.743
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
2.931
Admet Ext Ppb
-0.388569
Drug Likeness
0.5810.786
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
3
Es Count Dss C
3
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
56
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
20
Organic Count
25
Rad Of Gyration
4.20737
Shadow Xyfrac
0.70731
Shadow Xzfrac
0.57964
Shadow Yzfrac
0.70156
Strain Energy
33.81
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
340.131
Molecular Sasa
527.312
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2363
Shadow Ylength
7.84298
Shadow Zlength
6.21913
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
C/C(=C\C1=CC(=C(C(=C1)OC)OC)OC)/C2(C=C(C(=O)C=C2OC)CC=C)OCC[C@@H]1[C@H](OC2=CC(=O)C(=C[C@]12OC)CC=C)C3=CC4=C(C=C3)OCO4
Molecular Savol
463.829
Molecule Weight
340.4400.51
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.413088
Admet Solubility
-4.539
Canonical Smiles
CC(=CC1=CC(=C(C(=C1)OC)OC)OC)C2(C=C(C(=O)C=C2OC)CC=C)OCCC1C(OC2=CC(=O)C(=CC12OC)CC=C)C3=CC4=C(C=C3)OCO4
Herb Alias Names
104013-61-8(2S,3R,3aS)-2-(1,3-benzodioxol-5-yl)-3a-methoxy-3-methyl-5-prop-2-enyl-2,3-dihydro-1-benzofuran-6-oneHY-N9873AKOS040762656CS-0204047F92778
Minimized Energy
52.17
Molecular Weight
340.130400.190
Molecular Volume
271.99
Molecular Weight
340.37400.46
Num Macro Chains
0
Molecular Formula
C20H20O5C23H28O6
Molecular Formula
C20H20O5
Molecular Formula
C20H20O5C23H28O6
Num Rotatable Bonds
49
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
67.6134
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.045
Admet Ext Hepatotoxic
-3.84078
Admet Unknown Alog P98
0
Molecular Surface Area
333.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
53.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
12.4539
Fda Maximum Daily Dose (Fdamdd)
0.6730.832
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.2702
Admet Ext Ppb Applicability#Mdpvalue
0.030439
Molecular Fractional Polar Surface Area
0.161
Admet Ext Hepatotoxic Applicability#Md
14.2042
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.5810.786