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Herb: 4Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20657
- Core Entity Id
- 26142
- Source Entity Count
- 1
- Preferred Name
- Goniothalamin
- Name En
- Pubchem Id
- 6440856
- Smiles Canonical
- C1C=CC(=O)OC1C=CC2=CC=CC=C2
- Molecular Formula
- C13H12O2
- Molecular Weight
- 200.2370
- Inchikey
- RLGHFVLWYYVMQZ-BZYZDCJZSA-N
- Inchi
- InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+/t12-/m1/s1
- Isomeric Smiles
- C1C=CC(=O)O[C@H]1/C=C/C2=CC=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 2.5715
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6860
- Polar Surface Area
- 26.3000
- Molecular Volume
- 159.8300
- Alogp
- 2.7890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Goniothalamin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Goniothalamin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Goniothalamin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
goniothalamin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-(+)-Goniothalamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-(+)-Goniothalamin
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(+)-Goniothalamin
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-goniothalamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
17303-67-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
17303-67-2
Role
alias
Source
HERB_v2
Preferred
No
Name
34W9GO6B2Z
Role
alias
Source
HERB_v2
Preferred
No
Name
34W9GO6B2Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 9005
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 9005
Role
alias
Source
itcmdb_public
Preferred
No
Name
Goniothalamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Goniothalamine
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-34W9GO6B2Z
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-34W9GO6B2Z
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one(6R)-(+)-Goniothalamin(R)-(+)-Goniothalamin(R)-goniothalamin17303-67-234W9GO6B2ZCCRIS 9005GoniothalamineUNII-34W9GO6B2Z
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028324
Npass
NPC127491
Tcmid
8946
Pub Chem
6440856
Tcmbank
TCMBANKIN045397
Etcm Ingredient
Goniothalamin
Itcmdb Generated
ITX-INGREDIENT-ADA778EAE270
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32323
Jx
1.95829
Jy
2.01733
Bic
0.74521
Cic
0.58365
Phi
3.09934
Sic
0.8506
Log D
2.789
Sc 0
15
Sc 1
16
Sc 2
20
Alog P
2.789
Chi 0
10.5102
Chi 1
7.34333
Chi 2
6.21918
In Ch I
InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+/t12-/m1/s1
Mol Wt
200.237
Pmi X
38.8718
Energy
20.98
Sc 3 C
3
Sc 3 P
23
Smiles
C1C=CC(=O)OC1C=CC2=CC=CC=C2
Zagreb
72
Chi 3 C
0.69692
Chi 3 P
4.7529
Chi V 0
8.2971
Chi V 1
4.94848
Chi V 2
3.3832
Kappa 1
11.4844
Kappa 2
5.91499
Kappa 3
3.81096
Mol Log P
2.571500000000001
Sc 3 Ch
0
Alog P Mr
60.678
Chi 3 Ch
0
Dipole X
2.38019
Dipole Y
-5.83204
Dipole Z
0.22237
Iac Mean
1.3058
In Ch Ikey
RLGHFVLWYYVMQZ-BZYZDCJZSA-N
Is Chiral
0
Admet Bbb
0.293
Chi V 3 C
0.24056
Chi V 3 P
2.19275
Es Sum D O
10.941
Es Sum T N
0
E Adj Equ
160.067
E Adj Mag
212.877
Hba Count
2
Hbd Count
0
Iac Total
35.2567
Jurs Rasa
0.81502
Jurs Rncg
0.28279
Jurs Rncs
2.84823
Jurs Rpcg
0.7482
Jurs Rpcs
7.04772
Jurs Rpsa
0.18497
Jurs Sasa
381.096
Jurs Tasa
310.603
Jurs Tpsa
70.4928
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
59.8414
Shadow Xz
38.39
Shadow Yz
20.6429
Shadow Nu
3.05791
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/3550.mol2
Reference
420
Chi V 3 Ch
0
Dipole Mag
6.30296
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
5.095
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.86879
Kappa 2 Am
4.71083
Kappa 3 Am
2.89189
Num Hdonors
0
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
9.951
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.114
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.187
Es Sum Dss C
-0.261
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
-275.79
Jurs Dpsa 3
34.6821
Jurs Fnsa 1
0.86183
Jurs Fnsa 2
-0.92862
Jurs Fnsa 3
-0.08062
Jurs Fpsa 1
0.13816
Jurs Fpsa 2
0.05273
Jurs Fpsa 3
0.01038
Jurs Pnsa 1
328.443
Jurs Pnsa 2
-353.891
Jurs Pnsa 3
-30.7236
Jurs Ppsa 1
52.6527
Jurs Ppsa 3
3.95856
Jurs Wnsa 1
125.168
Jurs Wnsa 2
-134.866
Jurs Wnsa 3
-11.7086
Jurs Wpsa 1
20.0657
Jurs Wpsa 3
1.50859
Num Pi Bonds
0
Admet Psa 2 D
26.23
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
0.759
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.123
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
2.789
Admet Ext Ppb
1.96621
Drug Likeness
0.686
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
12
Organic Count
15
Rad Of Gyration
3.11346
Shadow Xyfrac
0.68616
Shadow Xzfrac
0.74149
Shadow Yzfrac
0.7238
Strain Energy
19
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
200.084
Molecular Sasa
396.389
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5825
Shadow Ylength
6.93114
Shadow Zlength
4.11473
Admet Bbb Level
1
Isomeric Smiles
C1C=CC(=O)O[C@H]1/C=C/C2=CC=CC=C2
Molecular Savol
351.974
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.55453
Admet Solubility
-3.567
Canonical Smiles
C1C=CC(=O)OC1C=CC2=CC=CC=C2
Herb Alias Names
17303-67-2Goniothalamine(R)-(+)-Goniothalamin(R)-goniothalamin(6R)-(+)-GoniothalaminCCRIS 9005UNII-34W9GO6B2Z34W9GO6B2Z(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
Minimized Energy
1.98
Molecular Weight
200.080
Molecular Volume
159.83
Molecular Weight
200.23 g/mol
Num Macro Chains
0
Molecular Formula
C13H12O2
Molecular Formula
C13H12O2
Molecular Formula
C13H12O2
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.64
Admet Ext Hepatotoxic
-9.93071
Admet Unknown Alog P98
0
Molecular Surface Area
204.86
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.124
Admet Ext Ppb Applicability#Md
12.4391
Fda Maximum Daily Dose (Fdamdd)
0.909
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.634
Admet Ext Ppb Applicability#Mdpvalue
0.031718
Molecular Fractional Polar Surface Area
0.128
Admet Ext Hepatotoxic Applicability#Md
11.0565
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.042638
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00517
Quantitative Estimate Of Drug Likeness（Qed）
0.686