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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23960
- Core Entity Id
- 29816
- Source Entity Count
- 1
- Preferred Name
- Lactone
- Name En
- Pubchem Id
- 5585
- Smiles Canonical
- CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C
- Molecular Formula
- C14H12O3
- Molecular Weight
- 228.2470
- Inchikey
- FMHHVULEAZTJMA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3
- Isomeric Smiles
- CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C
- Cas Id
- 3902-71-4
- Ob Score
- 20.7130
- Mol Logp
- 3.4645
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5530
- Polar Surface Area
- 39.4400
- Molecular Volume
- 178.0100
- Alogp
- 3.2810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2',4,8-Trimethylpsoralen
Role
alias
Source
HERB_v2
Preferred
No
Name
2',4,8-Trimethylpsoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
3902-71-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3902-71-4
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5',8-Trimethylpsoralen
Role
alias
Source
HERB_v2
Preferred
No
Name
4,5',8-Trimethylpsoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trimethylpsoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trimethylpsoralen
Role
alias
Source
HERB_v2
Preferred
No
Name
Trioxisaleno
Role
alias
Source
HERB_v2
Preferred
No
Name
Trioxisaleno
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trioxysalen
Role
alias
Source
HERB_v2
Preferred
No
Name
Trioxysalen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trioxysalene
Role
alias
Source
HERB_v2
Preferred
No
Name
Trioxysalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trioxysalenum
Role
alias
Source
HERB_v2
Preferred
No
Name
Trioxysalenum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trisoralen
Role
alias
Source
HERB_v2
Preferred
No
Name
Trisoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
trioxsalen
Role
alias
Source
HERB_v2
Preferred
No
Name
trioxsalen
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,5',8-Trimethyl Psoralen
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4,5',8-Trimethyl psoralen
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
旱芹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAN QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Wildcelery
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2',4,8-Trimethylpsoralen3902-71-44,5',8-TrimethylpsoralenTrimethylpsoralenTrioxisalenoTrioxysalenTrioxysaleneTrioxysalenumTrisoralentrioxsalen4,5',8-Trimethyl Psoralen旱芹HAN QINWildcelery
Cross References
Trusted external identifiers retained for this final record.
Cas
3902-71-4
Hit
C0460
Herb
HBIN032536HBIN009994
Npass
NPC262635
Tcmid
21958
Tcmsp
MOL011067
Sym Map
SMIT12020SMIT18047
Tcm Id
1505215053
Pub Chem
5585
Tcmbank
TCMBANKIN057484TCMBANKIN059890
Drug Bank
DB04571
Etcm Ingredient
4,5',8-Trimethyl psoralen
Itcmdb Generated
ITX-INGREDIENT-8394BBCAE370ITX-INGREDIENT-8C0A4893AC41
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52806
Jx
2.33233
Jy
2.4269
Bic
0.75058
Cic
0.55939
Phi
2.00415
Sic
0.86314
Log D
3.281
Sc 0
17
Sc 1
19
Sc 2
29
Type
Other ingredients
Alog P
3.281
Chi 0
12.1543
Chi 1
8.05855
Chi 2
7.97689
In Ch I
InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3
Mol Wt
228.247
Pmi X
67.9411
Cas Id
3902-71-4
Energy
39.66
Sc 3 C
8
Sc 3 P
40
Smiles
c12c(oc(C([H])([H])[H])c1[H])c(C([H])([H])[H])c3c(C(C([H])([H])[H])=C([H])C(=O)O3)c2[H]
Zagreb
96
Chi 3 C
1.58041
Chi 3 P
6.64029
Chi V 0
9.95679
Chi V 1
5.50267
Chi V 2
4.4021
Kappa 1
12.0554
Kappa 2
4.28061
Kappa 3
1.96
Mol Log P
3.464460000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
64.629
Chi 3 Ch
0
Dipole X
-1.62666
Dipole Y
1.27957
Dipole Z
-0.00035
Iac Mean
1.37255
In Ch Ikey
FMHHVULEAZTJMA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.71320.71333361
Suppress
0
Tcm Name
旱芹
Admet Bbb
0.246
Chi V 3 C
0.69286
Chi V 3 P
3.0715
Es Sum D O
11.4
Es Sum T N
0
E Adj Equ
229.559
E Adj Mag
339.763
Hba Count
3
Hbd Count
0
Iac Total
39.804
Jurs Rasa
0.77674
Jurs Rncg
0.30128
Jurs Rncs
5.42334
Jurs Rpcg
0.49646
Jurs Rpcs
5.03619
Jurs Rpsa
0.22325
Jurs Sasa
397.701
Jurs Tasa
308.912
Jurs Tpsa
88.7894
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
65.846
Shadow Xz
35.326
Shadow Yz
25.3343
Shadow Nu
3.71176
Tcm Name2
HAN QIN
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/8619.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.06961
Es Sum Aa N
0
Es Sum Aa O
5.624
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.275
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2946
Kappa 2 Am
3.30957
Kappa 3 Am
1.42998
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.998
Es Sum Aa Nh
0
Es Sum Aaa C
1.841
Es Sum Aas C
3.33
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.514
Es Sum Dss C
0.612
Es Sum S Ch3
5.736
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-249.404
Jurs Dpsa 3
34.2351
Jurs Fnsa 1
0.81355
Jurs Fnsa 2
-0.84805
Jurs Fnsa 3
-0.07295
Jurs Fpsa 1
0.18644
Jurs Fpsa 2
0.10918
Jurs Fpsa 3
0.01313
Jurs Pnsa 1
323.553
Jurs Pnsa 2
-337.268
Jurs Pnsa 3
-29.0123
Jurs Ppsa 1
74.1485
Jurs Ppsa 3
5.22275
Jurs Wnsa 1
128.677
Jurs Wnsa 2
-134.132
Jurs Wnsa 3
-11.5382
Jurs Wpsa 1
29.489
Jurs Wpsa 3
2.07709
Num Pi Bonds
0
Tcm Name En
Wildcelery
Admet Psa 2 D
38.785
Es Count Aa N
0
Es Count Aa O
1
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
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
3
Num H Donors
0
Admet Alog P98
3.281
Admet Ext Ppb
2.21513
Drug Likeness
0.553
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.62082
Shadow Xyfrac
0.56283
Shadow Xzfrac
0.82291
Shadow Yzfrac
0.80378
Strain Energy
20.82
Es Count Ss Ch2
0
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
228.079
Molecular Sasa
398.363
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6229
Shadow Ylength
9.2681
Shadow Zlength
3.40078
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C
Molecular Savol
353.266
Molecule Weight
228.26
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.5033
Admet Solubility
-4.933
Canonical Smiles
CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C
Herb Alias Names
trioxsalen3902-71-4TrioxysalenTrisoralen4,5',8-TrimethylpsoralenTrimethylpsoralen2',4,8-TrimethylpsoralenTrioxisalenoTrioxysaleneTrioxysalenum
Minimized Energy
18.84
Molecular Weight
228.080
Molecular Volume
178.01
Molecular Weight
228.243
Num Macro Chains
0
Molecular Formula
C14H12O3
Molecular Formula
C14H12O3
Molecular Formula
C14H12O3
Num Rotatable Bonds
0
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
66.26
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.085
Admet Ext Hepatotoxic
2.7299
Admet Unknown Alog P98
0
Molecular Surface Area
232.04
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
3
Molecular Polar Surface Area
39.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.166
Admet Ext Ppb Applicability#Md
13.5179
Fda Maximum Daily Dose (Fdamdd)
0.916
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6031
Admet Ext Ppb Applicability#Mdpvalue
0.000819
Molecular Fractional Polar Surface Area
0.169
Admet Ext Hepatotoxic Applicability#Md
12.4478
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000769
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000024
Quantitative Estimate Of Drug Likeness（Qed）
0.553