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Herb: 12Ingredient: 1Reference: 1Target: 6Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33156
- Core Entity Id
- 40046
- Source Entity Count
- 1
- Preferred Name
- Seselin
- Name En
- Pubchem Id
- 68229
- Smiles Canonical
- CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
- Molecular Formula
- C14H12O3
- Molecular Weight
- 228.2470
- Inchikey
- QUVCQYQEIOLHFZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9772
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6510
- Polar Surface Area
- 35.5300
- Molecular Volume
- 178.0100
- Alogp
- 2.6870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Seselin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Seselin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Seselin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Seselin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
seselin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 8,8-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2H-1-Benzopyran-6-acrylic acid, 5-hydroxy-2,2-dimethyl-, .delta.-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
3',4'-Di-O-(-)-Camphanoyl-(+)-cis-khellactone
Role
alias
Source
TCMBank
Preferred
No
Name
523-59-1
Role
alias
Source
TCMBank
Preferred
No
Name
523-59-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
523-59-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5634E8957P
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-DIMETHYLPYRANO[2,3-H]CHROMEN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-Dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-Dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,8-Dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8-Dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-Dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8,8-Dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,8-Dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one #
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-dimethylpyrano[2,3-f]chromen-2(8H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-dimethylpyrano[2,3-f]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
8,8-dimethylpyrano[2,3-f]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,8-dimethylpyrano[2,3-f]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L29B1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6BHE
Role
alias
Source
TCMBank
Preferred
No
Name
ACM523591
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000276897
Role
alias
Source
TCMBank
Preferred
No
Name
Amyrolin
Role
alias
Source
HERB_v2
Preferred
No
Name
Amyrolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amyrolin
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50361397
Role
alias
Source
TCMBank
Preferred
No
Name
C09312
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:69040
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL71358
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J5797
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60200322
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1648A10
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-7289743021
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_187929
Role
alias
Source
TCMBank
Preferred
No
Name
Pyranocoumarin deriv.
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyranocoumarin deriv.
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyranocoumarin deriv.
Role
alias
Source
TCMBank
Preferred
No
Name
QUVCQYQEIOLHFZ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL8993385
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-00353
Role
alias
Source
TCMBank
Preferred
No
Name
Sesalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sesalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sesalin
Role
alias
Source
TCMBank
Preferred
No
Name
Seseline
Role
alias
Source
TCMBank
Preferred
No
Name
Seseline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Seseline
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5634E8957P
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5634E8957P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5634E8957P
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC265504
Role
alias
Source
TCMBank
Preferred
No
Name
seselin
Role
alias
Source
TCMBank
Preferred
No
Name
八朔蜜柑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Citrus hassaku
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 8,8-dimethyl-2H-1-Benzopyran-6-acrylic acid, 5-hydroxy-2,2-dimethyl-, .delta.-lactone3',4'-Di-O-(-)-Camphanoyl-(+)-cis-khellactone523-59-15634E8957P8,8-DIMETHYLPYRANO[2,3-H]CHROMEN-2-ONE8,8-Dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one8,8-Dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI8,8-Dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one8,8-Dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one #8,8-dimethylpyrano[2,3-f]chromen-2(8H)-one8,8-dimethylpyrano[2,3-f]chromen-2-oneAC1L29B1AC1Q6BHEACM523591AKOS000276897AmyrolinBDBM50361397C09312CHEBI:69040CHEMBL71358CTK4J5797DTXSID60200322HMS1648A10MCULE-7289743021Oprea1_187929Pyranocoumarin deriv.QUVCQYQEIOLHFZ-UHFFFAOYSA-NSCHEMBL8993385STOCK1N-00353SesalinSeselineUNII-5634E8957PZINC265504八朔蜜柑Citrus hassaku
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043809
Npass
NPC13007
Tcmid
19769
Sym Map
SMIT17685
Tcm Id
1012206872389323894
Pub Chem
68229
Tcmbank
TCMBANKIN000055TCMBANKIN052415
Etcm Ingredient
Seselin
Itcmdb Generated
ITX-INGREDIENT-09748DD04DB1ITX-INGREDIENT-6CC20BE29653
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.26393
Jx
2.10396
Jy
2.19192
Bic
0.70284
Cic
0.82352
Phi
2.08213
Sic
0.79852
Log D
2.687
Sc 0
17
Sc 1
19
Sc 2
29
Type
Other ingredients
Alog P
2.687
Chi 0
12.0436
Chi 1
8.05044
Chi 2
8.25045
In Ch I
InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3
Mol Wt
228.247
Pmi X
65.5511
Energy
29.04
Sc 3 C
9
Sc 3 P
37
Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
Zagreb
96
Chi 3 C
2.10128
Chi 3 P
6.3432
Chi V 0
9.68884
Chi V 1
5.50267
Chi V 2
4.689
Kappa 1
12.0554
Kappa 2
4.28061
Kappa 3
2.29072
Mol Log P
2.977200000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
66.015
Chi 3 Ch
0
Dipole X
1.37988
Dipole Y
2.7026
Dipole Z
-0.0103
Iac Mean
1.37255
In Ch Ikey
QUVCQYQEIOLHFZ-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
八朔蜜柑
Admet Bbb
0.12
Chi V 3 C
1.04207
Chi V 3 P
2.81254
Es Sum D O
11.265
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
0.79129
Jurs Rncg
0.28847
Jurs Rncs
2.84367
Jurs Rpcg
0.46766
Jurs Rpcs
4.17931
Jurs Rpsa
0.2087
Jurs Sasa
391.916
Jurs Tasa
310.12
Jurs Tpsa
81.7959
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
59.2313
Shadow Xz
40.4815
Shadow Yz
27.308
Shadow Nu
1.95875
Tcm Name2
Citrus hassaku
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/7684.mol2
Reference
6, 658, 4722, 5048
Chi V 3 Ch
0
Dipole Mag
3.0345
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
11.059
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.4444
Kappa 2 Am
3.38902
Kappa 3 Am
1.73313
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.8
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.066
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
7.09
Es Sum Dss C
-0.344
Es Sum S Ch3
3.967
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-260.042
Jurs Dpsa 3
34.2355
Jurs Fnsa 1
0.83175
Jurs Fnsa 2
-0.96703
Jurs Fnsa 3
-0.07614
Jurs Fpsa 1
0.16824
Jurs Fpsa 2
0.10449
Jurs Fpsa 3
0.01121
Jurs Pnsa 1
325.979
Jurs Pnsa 2
-378.993
Jurs Pnsa 3
-29.8404
Jurs Ppsa 1
65.9367
Jurs Ppsa 3
4.39513
Jurs Wnsa 1
127.756
Jurs Wnsa 2
-148.533
Jurs Wnsa 3
-11.6949
Jurs Wpsa 1
25.8416
Jurs Wpsa 3
1.72252
Num Pi Bonds
0
Admet Psa 2 D
35.16
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
2
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
-0.324
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.687
Admet Ext Ppb
-0.290204
Drug Likeness
0.651
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
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
3
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
17
Rad Of Gyration
2.59393
Shadow Xyfrac
0.6786
Shadow Xzfrac
0.60287
Shadow Yzfrac
0.61282
Strain Energy
20.91
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
228.079
Molecular Sasa
395.961
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4685
Shadow Ylength
7.6108
Shadow Zlength
5.85498
Admet Bbb Level
1
Isomeric Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
Molecular Savol
352.279
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.67166
Admet Solubility
-4.176
Canonical Smiles
CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
Herb Alias Names
523-59-1AmyrolinPyranocoumarin deriv.8,8-dimethylpyrano[2,3-f]chromen-2-oneSesalinSeseline8,8-Dimethyl-2H,8H-pyrano[2,3-f]chromen-2-oneUNII-5634E8957P8,8-Dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one
Minimized Energy
8.13
Molecular Weight
228.080
Molecular Volume
178.01
Molecular Weight
228.24 g/mol
Num Macro Chains
0
Molecular Formula
C14H12O3
Molecular Formula
C14H12O3
Molecular Formula
C14H12O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.63
Admet Ext Hepatotoxic
-3.28781
Admet Unknown Alog P98
0
Molecular Surface Area
226.31
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
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.14
Admet Ext Ppb Applicability#Md
12.3971
Fda Maximum Daily Dose (Fdamdd)
0.335
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8576
Admet Ext Ppb Applicability#Mdpvalue
0.035565
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
10.3921
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003998
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.035642
Quantitative Estimate Of Drug Likeness（Qed）
0.651