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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16999
- Core Entity Id
- 22064
- Source Entity Count
- 1
- Preferred Name
- Dictagumin
- Name En
- Pubchem Id
- 85845705
- Smiles Canonical
- CC(=CCOC1=CC=C(C=C1)CC=C)C
- Molecular Formula
- C14H18O
- Molecular Weight
- 202.2970
- Inchikey
- UCSGFTQHJDOIND-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4,6-10H,1,5,11H2,2-3H3
- Isomeric Smiles
- CC(=CCOC1=CC=C(C=C1)CC=C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7601
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6600
- Polar Surface Area
- 9.2300
- Molecular Volume
- 180.7600
- Alogp
- 4.2870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dictagumin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dictagumin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dictagumin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(3-methylbut-2-enoxy)-4-prop-2-enylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3-methylbut-2-enoxy)-4-prop-2-enylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Allyl-4-prenyloxybenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Allyl-4-prenyloxybenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(3-Methyl-2-buten-1-yl)oxy]-4-(2-propen-1-yl)benzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(3-Methyl-2-buten-1-yl)oxy]-4-(2-propen-1-yl)benzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(3-Methyl-2-butenyl)oxy]-4-(2-propenyl)benzene, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(3-Methyl-2-butenyl)oxy]-4-(2-propenyl)benzene, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
56045-79-5
Role
alias
Source
HERB_v2
Preferred
No
Name
56045-79-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:173563
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:173563
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201203817
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201203817
Role
alias
Source
HERB_v2
Preferred
No
Name
Dictagymnin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dictagymnin
Role
alias
Source
itcmdb_public
Preferred
No
Name
dictagymnin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
八角茴香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Illicium verum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(3-methylbut-2-enoxy)-4-prop-2-enylbenzene1-Allyl-4-prenyloxybenzene1-[(3-Methyl-2-buten-1-yl)oxy]-4-(2-propen-1-yl)benzene1-[(3-Methyl-2-butenyl)oxy]-4-(2-propenyl)benzene, 9CI56045-79-5CHEBI:173563DTXSID201203817Dictagymnin八角茴香Illicium verum17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023698
Npass
NPC175737
Tcmid
39416
Pub Chem
85845705
Tcmbank
TCMBANKIN000150TCMBANKIN018848
Etcm Ingredient
dictagymnin
Itcmdb Generated
ITX-INGREDIENT-40D0E092454EITX-INGREDIENT-7DC8209E4E05
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.10689
Jx
2.44402
Jy
2.50572
Bic
0.71886
Cic
0.79999
Phi
4.85072
Sic
0.79523
Log D
4.287
Sc 0
15
Sc 1
15
Sc 2
18
Alog P
4.287
Chi 0
11.096
Chi 1
7.21954
Chi 2
6.00017
In Ch I
InChI=1S/C14H18O/c1-4-5-13-6-8-14(9-7-13)15-11-10-12(2)3/h4,6-10H,1,5,11H2,2-3H3
Mol Wt
202.297
Pmi X
23.6529
Energy
12.82
Sc 3 C
3
Sc 3 P
19
Smiles
CC(=CCOC1=CC=C(C=C1)CC=C)C
Zagreb
66
37 Flag
37
Chi 3 C
0.81649
Chi 3 P
4.05709
Chi V 0
9.49366
Chi V 1
5.18114
Chi V 2
3.72922
C Count
14
Kappa 1
13.0667
Kappa 2
7.30246
Kappa 3
5.58448
Mol Log P
3.760100000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
65.926
Chi 3 Ch
0
Dipole X
0.2384
Dipole Y
-1.33425
Dipole Z
7e-05
Iac Mean
1.15464
In Ch Ikey
UCSGFTQHJDOIND-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
八角茴香
Admet Bbb
1.03
Chi V 3 C
0.47456
Chi V 3 P
2.04497
Es Sum D O
0
Es Sum T N
0
E Adj Equ
142.72
E Adj Mag
186.117
Hba Count
1
Hbd Count
0
Iac Total
38.1034
Jurs Rasa
0.95742
Jurs Rncg
0.34634
Jurs Rncs
6.1602
Jurs Rpcg
0.5126
Jurs Rpcs
3.46663
Jurs Rpsa
0.04257
Jurs Sasa
417.754
Jurs Tasa
399.967
Jurs Tpsa
17.7863
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
65.8341
Shadow Xz
45.0503
Shadow Yz
17.353
Shadow Nu
4.65142
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/17.温里药(11-13)/八角茴香/structure/dictagymnin.mol2
Chi V 3 Ch
0
Dipole Mag
1.35537
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
5.547
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.7332
Kappa 2 Am
6.20127
Kappa 3 Am
4.61282
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.133
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.18
Es Sum Aas N
0
Es Sum D Ch2
3.708
Es Sum Dds N
0
Es Sum Ds Ch
3.968
Es Sum Dss C
1.276
Es Sum S Ch3
4.132
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-380.076
Jurs Dpsa 3
28.6542
Jurs Fnsa 1
0.9549
Jurs Fnsa 2
-0.9429
Jurs Fnsa 3
-0.0653
Jurs Fpsa 1
0.04509
Jurs Fpsa 2
0.00663
Jurs Fpsa 3
0.00329
Jurs Pnsa 1
398.915
Jurs Pnsa 2
-393.897
Jurs Pnsa 3
-27.2784
Jurs Ppsa 1
18.839
Jurs Ppsa 3
1.3758
Jurs Wnsa 1
166.648
Jurs Wnsa 2
-164.552
Jurs Wnsa 3
-11.3956
Jurs Wpsa 1
7.87007
Jurs Wpsa 3
0.57474
Num Pi Bonds
0
Tcm Name En
Illicium verum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
8.93
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.552
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
4.287
Admet Ext Ppb
-1.81643
Drug Likeness
0.66
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
1
Es Count Dds N
0
Es Count Ds Ch
2
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
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.61022
Shadow Xyfrac
0.63712
Shadow Xzfrac
0.8375
Shadow Yzfrac
0.78114
Strain Energy
14.7
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
202.136
Molecular Sasa
430.586
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8179
Shadow Ylength
6.53249
Shadow Zlength
3.40066
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(=CCOC1=CC=C(C=C1)CC=C)C
Molecular Savol
375.132
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
1.24391
Admet Solubility
-4.436
Canonical Smiles
CC(=CCOC1=CC=C(C=C1)CC=C)C
Herb Alias Names
Dictagymnin1-Allyl-4-prenyloxybenzeneCHEBI:173563DTXSID2012038171-(3-methylbut-2-enoxy)-4-prop-2-enylbenzene1-[(3-Methyl-2-butenyl)oxy]-4-(2-propenyl)benzene, 9CI1-[(3-Methyl-2-buten-1-yl)oxy]-4-(2-propen-1-yl)benzene56045-79-5
Minimized Energy
-1.88
Molecular Weight
202.140
Molecular Volume
180.76
Molecular Weight
202.292
Num Macro Chains
0
Molecular Formula
C14H18O
Molecular Formula
C14H18O
Molecular Formula
C14H18O
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
22.682
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.243
Admet Ext Hepatotoxic
-5.54611
Admet Unknown Alog P98
0
Molecular Surface Area
246.41
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
9.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.052
Admet Ext Ppb Applicability#Md
10.1473
Fda Maximum Daily Dose (Fdamdd)
0.095
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1982
Admet Ext Ppb Applicability#Mdpvalue
0.865752
Molecular Fractional Polar Surface Area
0.037
Admet Ext Hepatotoxic Applicability#Md
11.0059
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.086901
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.006082
Quantitative Estimate Of Drug Likeness（Qed）
0.660