ITCMDBv1
IngredientID 39042

Alnusone

C19H18O

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 6Ingredient: 1Target: 8Links: 14
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39042
Core Entity Id
70084
Source Entity Count
1
Preferred Name
Alnusone
Name En
Pubchem Id
12751128
Smiles Canonical
O=C(/C=C/C=C/c1ccccc1)CCc1ccccc1
Molecular Formula
C19H18O
Molecular Weight
262.3520
Inchikey
OWMJDOUOHDOUFG-UHFFFAOYSA-N
Inchi
InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2
Isomeric Smiles
C1=CC=C(C=C1)CCC(=O)C=CC=CC2=CC=CC=C2
Cas Id
Ob Score
61.3960
Mol Logp
3.7689
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.5550
Polar Surface Area
17.0700
Molecular Volume
214.7100
Alogp
4.6510

Names

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

Name
Alnusone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,7-Diphenyl-4,6-Heptadien-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,7-Diphenyl4, 6-heptadien-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,7-Diphenyl4, 6-heptadien-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,7-diphenyl-4,6-heptadien-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,7-diphenyl-4,6-heptadien-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alnusone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alnusone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alnusone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alnusone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alnusone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
草豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
赤杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHI YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpinia katsumadai
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Japanese Alder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4E,6E)-1,7-Diphenyl-4,6-heptadien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4E,6E)-1,7-Diphenyl-4,6-heptadien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4E,6E)-1,7-Diphenyl-4,6-heptadien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4E,6E)-1,7-di(phenyl)hepta-4,6-dien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,7-di(phenyl)hepta-4,6-dien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,7-diphenylhepta-4,6-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,7-diphenylhepta-4,6-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
33457-62-4
Role
alias
Source
TCMBank
Preferred
No
Name
38940-11-3
Role
alias
Source
HERB_v2
Preferred
No
Name
38940-11-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,6-Heptadien-3-one, 1,7-diphenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
52330-11-7
Role
alias
Source
HERB_v2
Preferred
No
Name
52330-11-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761337
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761337
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alnusone
Role
alias
Source
HERB_v2
Preferred
No
Name
Alnusone
Role
alias
Source
itcmdb_public
Preferred
No
Name
BCP30035
Role
alias
Source
HERB_v2
Preferred
No
Name
BCP30035
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4864040
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4864040
Role
alias
Source
HERB_v2
Preferred
No
Name
DAH-3-keto-4,6-dien
Role
alias
Source
TCMBank
Preferred
No
Name
DB-259268
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-259268
Role
alias
Source
HERB_v2
Preferred
No
Name
HEP-DIENE-ONE DER FR ALPINA KATSUMANDAI
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003566
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI60_003566
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003566
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC378841
Role
alias
Source
TCMBank
Preferred
No
Name
PD087532
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD087532
Role
alias
Source
HERB_v2
Preferred
No
Name
alnusone
Role
alias
Source
TCMBank
Preferred
No
Name
16.化湿药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,7-Diphenyl-4,6-Heptadien-3-One1,7-Diphenyl4, 6-heptadien-3-one草豆蔻赤杨CHI YANGAlpinia katsumadaiJapanese Alder(4E,6E)-1,7-Diphenyl-4,6-heptadien-3-one(4E,6E)-1,7-di(phenyl)hepta-4,6-dien-3-one1,7-di(phenyl)hepta-4,6-dien-3-one1,7-diphenylhepta-4,6-dien-3-one33457-62-438940-11-34,6-Heptadien-3-one, 1,7-diphenyl-52330-11-7AKOS040761337BCP30035CHEMBL4864040DAH-3-keto-4,6-dienDB-259268HEP-DIENE-ONE DER FR ALPINA KATSUMANDAIInChI=1/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2/b13-7+,14-8NCI60_003566NSC378841PD08753216.化湿药(9-9)dampness-resolving medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
33457-62-4
Herb
HBIN002035HBIN015278
Npass
NPC139901
Tcmid
963966
Tcmsp
MOL000227MOL000236
Sym Map
SMIT02872SMIT02880
Pub Chem
12751128342344
Tcmbank
TCMBANKIN035063TCMBANKIN045113
Etcm Ingredient
1,7-Diphenyl4, 6-heptadien-3-oneAlnusone
Itcmdb Generated
ITX-INGREDIENT-6CFFA801DC4BITX-INGREDIENT-BF6E62128ABBITX-INGREDIENT-C3C61563165E

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.84643
Jx
1.75647
Jy
1.77269
Bic
0.58009
Cic
1.47548
Phi
5.53446
Sic
0.6586
Log D
4.651
Sc 0
20
Sc 1
21
Sc 2
25
Type
Other ingredients
Alog P
4.651
Chi 0
14.0458
Chi 1
9.84333
Chi 2
7.97505
In Ch I
InChI=1S/C19H18O/c20-19(16-15-18-11-5-2-6-12-18)14-8-7-13-17-9-3-1-4-10-17/h1-14H,15-16H2InChI=1S/C19H18O3/c20-15-4-2-1-3-13-6-9-18(21)16(11-13)17-12-14(5-8-15)7-10-19(17)22/h2,4,6-7,9-12,21-22H,1,3,5,8H2/b4-2+
Mol Wt
262.352294.35
Pmi X
45.5616
Energy
25.92
Sc 3 C
3
Sc 3 P
28
Smiles
C([H])([H])(c1c([H])c([H])c([H])c([H])c1[H])C([H])([H])C(=O)\C([H])=C([H])\C([H])=C([H])\c2c([H])c([H])c([H])c([H])c2[H]
Zagreb
92
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
6.07649
Chi V 0
11.4054
Chi V 1
6.80994
Chi V 2
4.58082
C Count
19
Kappa 1
16.3719
Kappa 2
9.84959
Kappa 3
7.02551
Mol Log P
3.7689000000000034.457900000000004
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
86.327
Chi 3 Ch
0
Dipole X
0.5666
Dipole Y
1.66965
Dipole Z
0.00015
Iac Mean
1.14873
In Ch Ikey
OWMJDOUOHDOUFG-UHFFFAOYSA-NVWORGKSAVUQKSQ-DUXPYHPUSA-N
Is Chiral
0
Ob Score
61.3959890661.39663.11898463.1189840663.119
Suppress
0
Tcm Name
草豆蔻赤杨
Admet Bbb
1.01
Chi V 3 C
0.2974
Chi V 3 P
2.98437
Es Sum D O
11.706
Es Sum T N
0
E Adj Equ
224.92
E Adj Mag
282.193
Hba Count
1
Hbd Count
0
Iac Total
43.652
Jurs Rasa
0.93056
Jurs Rncg
0.24928
Jurs Rncs
8.76088
Jurs Rpcg
0.91619
Jurs Rpcs
6.85984
Jurs Rpsa
0.06943
Jurs Sasa
506.12
Jurs Tasa
470.976
Jurs Tpsa
35.1439
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
83.3455
Shadow Xz
52.526
Shadow Yz
18.7622
Shadow Nu
5.37235
Tcm Name2
CHI YANG
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/16.化湿药(9-9)/草豆蔻/3D/1,7-Diphenyl4, 6-heptadien-3-one.mol2/TCM_database/2007_3d_all/00963.mol2
Reference
660
Chi V 3 Ch
0
Dipole Mag
1.76317
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.0088
Kappa 2 Am
7.90143
Kappa 3 Am
5.4151
Num Hdonors
02
Num Chains
2
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
20.111
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.336
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.332
Es Sum Dss C
0.158
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-451.535
Jurs Dpsa 3
36.2191
Jurs Fnsa 1
0.94607
Jurs Fnsa 2
-1.11888
Jurs Fnsa 3
-0.06871
Jurs Fpsa 1
0.05392
Jurs Fpsa 2
0.00915
Jurs Fpsa 3
0.00285
Jurs Pnsa 1
478.828
Jurs Pnsa 2
-566.286
Jurs Pnsa 3
-34.7728
Jurs Ppsa 1
27.2925
Jurs Ppsa 3
1.44628
Jurs Wnsa 1
242.344
Jurs Wnsa 2
-286.609
Jurs Wnsa 3
-17.5992
Jurs Wpsa 1
13.8133
Jurs Wpsa 3
0.73199
Num Pi Bonds
0
Tcm Name En
Alpinia katsumadaiJapanese Alder
Level1 Name
16.化湿药(9-9)
Admet Psa 2 D
17.3
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.353
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
1
Num H Donors
0
Admet Alog P98
4.651
Admet Ext Ppb
7.83445
Drug Likeness
0.5550.777
Es Count Aa Ch
10
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
4
Es Count Dss C
1
Es Count S Ch3
0
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
13
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
4.95129
Shadow Xyfrac
0.64311
Shadow Xzfrac
0.84541
Shadow Yzfrac
0.77777
Strain Energy
28.46
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
262.136
Molecular Sasa
507.402
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.2699
Shadow Ylength
7.09344
Shadow Zlength
3.40072
Level1 Name En
dampness-resolving medicinal
Admet Bbb Level
0
Isomeric Smiles
C1=CC=C(C=C1)CCC(=O)C=CC=CC2=CC=CC=C2C\1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)/C=C1)O
Molecular Savol
449.053
Molecule Weight
262.37
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.7185
Admet Solubility
-4.94
Canonical Smiles
C1=CC=C(C=C1)CCC(=O)C=CC=CC2=CC=CC=C2C1CC2=CC(=C(C=C2)O)C3=C(C=CC(=C3)CCC(=O)C=C1)O
Herb Alias Names
1,7-diphenylhepta-4,6-dien-3-oneBCP30035NCI60_003566PD087532DB-259268Alnusone(4E,6E)-1,7-Diphenyl-4,6-heptadien-3-one38940-11-3
Minimized Energy
-2.54
Molecular Weight
262.140294.130
Molecular Volume
214.71
Molecular Weight
262.346262.35
Num Macro Chains
0
Molecular Formula
C19H18OC19H18O3
Molecular Formula
C19H18O
Molecular Formula
C19H18OC19H18O3
Num Rotatable Bonds
06
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-6.336
Admet Ext Hepatotoxic
-9.91536
Admet Unknown Alog P98
0
Molecular Surface Area
286.03
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.085
Admet Ext Ppb Applicability#Md
8.95391
Fda Maximum Daily Dose (Fdamdd)
0.3350.933
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.58252
Admet Ext Ppb Applicability#Mdpvalue
0.997345
Molecular Fractional Polar Surface Area
0.059
Admet Ext Hepatotoxic Applicability#Md
9.82139
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.205778
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.130089
Quantitative Estimate Of Drug Likeness（Qed）
0.5550.777