Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Reference: 1Target: 12Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19411
- Core Entity Id
- 24756
- Source Entity Count
- 1
- Preferred Name
- Fraxinellone
- Name En
- Pubchem Id
- 124039
- Smiles Canonical
- CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3
- Molecular Formula
- C14H16O3
- Molecular Weight
- 232.2790
- Inchikey
- XYYAFLHHHZVPRN-GXTWGEPZSA-N
- Inchi
- InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1
- Isomeric Smiles
- CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=COC=C3
- Cas Id
- 28808-62-0
- Ob Score
- 35.9550
- Mol Logp
- 3.3842
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6970
- Polar Surface Area
- 39.4400
- Molecular Volume
- 194.4800
- Alogp
- 2.9950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fraxinellone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fraxinellone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fraxinellone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fraxinellone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fraxinellone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3R,3aR)-3-(3-Furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-1(3H)-isobenzofuranone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR)-3-(3-Furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-1(3H)-isobenzofuranone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aR)-3-(3-furyl)-3a,7-dimethyl-3,4,5,6-tetrahydroisobenzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,3aR)-3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR)-3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR)-3-furan-3-yl-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,3aS)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aS)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
28808-62-0
Role
alias
Source
HERB_v2
Preferred
No
Name
28808-62-0
Role
alias
Source
TCMBank
Preferred
No
Name
28808-62-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_012928
Role
alias
Source
TCMBank
Preferred
No
Name
NSC638730
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC638730
Role
alias
Source
TCMBank
Preferred
No
Name
NSC638730
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl- (8CI)
Role
alias
Source
HERB_v2
Preferred
No
Name
Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl- (8CI)
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00265490
Role
alias
Source
TCMBank
Preferred
No
Name
fraxinellone
Role
alias
Source
TCMBank
Preferred
No
Name
白鲜皮; 苦楝皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI XIAN PI; KU LIAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Densefruit Pittany Root-bark; Chinaberry-tree Bark; Dictamnus dasycarpus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3R,3aR)-3-(3-Furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-1(3H)-isobenzofuranone(3R,3aR)-3-(3-furyl)-3a,7-dimethyl-3,4,5,6-tetrahydroisobenzofuran-1-one(3R,3aR)-3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one(3R,3aR)-3-furan-3-yl-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one(3R,3aS)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)- (9CI)28808-62-0NCI60_012928NSC638730Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl- (8CI)ZINC00265490白鲜皮; 苦楝皮BAI XIAN PI; KU LIAN PIDensefruit Pittany Root-bark; Chinaberry-tree Bark; Dictamnus dasycarpus2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
28808-62-0
Herb
HBIN026738
Npass
NPC95567
Tcmid
7944
Tcmsp
MOL006258
Sym Map
SMIT07907
Tcm Id
1197111972
Pub Chem
124039
Tcmbank
TCMBANKIN000062TCMBANKIN052726
Etcm Ingredient
Fraxinellone
Itcmdb Generated
ITX-INGREDIENT-3B224DFE9613ITX-INGREDIENT-4369CE811DB6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61687
Jx
2.04256
Jy
2.12688
Bic
0.79411
Cic
0.47058
Phi
2.26445
Sic
0.88487
Log D
2.995
Sc 0
17
Sc 1
19
Sc 2
29
Type
Other ingredients
Alog P
2.995
Chi 0
12.0436
Chi 1
8.12684
Chi 2
7.76512
In Ch I
InChI=1S/C14H16O3/c1-9-4-3-6-14(2)11(9)13(15)17-12(14)10-5-7-16-8-10/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m0/s1
Mol Wt
232.279
Pmi X
79.418
Cas Id
28808-62-0
Energy
52
Sc 3 C
9
Sc 3 P
42
Smiles
CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3
Zagreb
96
37 Flag
37
Chi 3 C
1.54491
Chi 3 P
6.80414
Chi V 0
10.1555
Chi V 1
6.06049
Chi V 2
5.26838
C Count
14
Kappa 1
12.0554
Kappa 2
4.28061
Kappa 3
1.77777
Mol Log P
3.384200000000003
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
63.106
Chi 3 Ch
0
Dipole X
-0.27894
Dipole Y
1.33187
Dipole Z
0.39055
Iac Mean
1.34567
In Ch Ikey
XYYAFLHHHZVPRN-GXTWGEPZSA-N
Is Chiral
0
Ob Score
35.95535.9550585235.955059
Suppress
0
Tcm Name
白鲜皮; 苦楝皮
Admet Bbb
0.158
Chi V 3 C
1.06339
Chi V 3 P
4.0994
Es Sum D O
12.019
Es Sum T N
0
E Adj Equ
229.559
E Adj Mag
339.763
Hba Count
3
Hbd Count
0
Iac Total
44.4072
Jurs Rasa
0.76633
Jurs Rncg
0.27124
Jurs Rncs
7.2658
Jurs Rpcg
0.51743
Jurs Rpcs
3.2493
Jurs Rpsa
0.23366
Jurs Sasa
385.455
Jurs Tasa
295.387
Jurs Tpsa
90.068
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
61.8914
Shadow Xz
40.2334
Shadow Yz
29.8473
Shadow Nu
2.0762
Tcm Name2
BAI XIAN PI; KU LIAN PI
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/3138.mol2; /TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/白鲜皮/structure/fraxinellone.mol2
Reference
6, 1644, 1645, 1646
Chi V 3 Ch
0
Dipole Mag
1.4157
Es Sum Aa N
0
Es Sum Aa O
5.106
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.569
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.782
Kappa 2 Am
3.57036
Kappa 3 Am
1.41872
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.19
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.963
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.945
Es Sum S Ch3
4.179
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-192.717
Jurs Dpsa 3
39.4773
Jurs Fnsa 1
0.74998
Jurs Fnsa 2
-0.89982
Jurs Fnsa 3
-0.08553
Jurs Fpsa 1
0.25001
Jurs Fpsa 2
0.14002
Jurs Fpsa 3
0.01688
Jurs Pnsa 1
289.086
Jurs Pnsa 2
-346.839
Jurs Pnsa 3
-32.9677
Jurs Ppsa 1
96.3689
Jurs Ppsa 3
6.50956
Jurs Wnsa 1
111.429
Jurs Wnsa 2
-133.691
Jurs Wnsa 3
-12.7076
Jurs Wpsa 1
37.1459
Jurs Wpsa 3
2.50914
Num Pi Bonds
0
Tcm Name En
Densefruit Pittany Root-bark; Chinaberry-tree Bark; Dictamnus dasycarpus
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
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
3.135
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.182
Es Sum Sss Nh
0
Es Sum Ssss C
-0.178
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.995
Admet Ext Ppb
1.73894
Drug Likeness
0.697
Es Count Aa Ch
3
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
0
Es Count Dss C
3
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
16
Num Ring Bonds
15
Organic Count
17
Rad Of Gyration
2.28601
Shadow Xyfrac
0.63873
Shadow Xzfrac
0.63177
Shadow Yzfrac
0.63953
Strain Energy
13.58
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
232.11
Molecular Sasa
404.738
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4987
Shadow Ylength
8.42681
Shadow Zlength
5.53832
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=C2C(=O)O[C@H]([C@@]2(CCC1)C)C3=COC=C3
Molecular Savol
352.829
Molecule Weight
232.3
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.79887
Admet Solubility
-4.363
Canonical Smiles
CC1=C2C(=O)OC(C2(CCC1)C)C3=COC=C3
Herb Alias Names
28808-62-0(3R,3aR)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-NSC638730(3R,3aR)-3-(Furan-3-yl)-3a,7-dimethyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-(3R,3aS)-3-(furan-3-yl)-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R,3aR)-1(3H)-Isobenzofuranone, 3-(3-furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-, (3R-cis)-Phthalide, 3-(3-furyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl- (8CI)(3R,3aR)-3-(3-Furanyl)-3a,4,5,6-tetrahydro-3a,7-dimethyl-1(3H)-isobenzofuranone
Minimized Energy
38.42
Molecular Weight
232.110
Molecular Volume
194.48
Molecular Weight
232.27
Num Macro Chains
0
Molecular Formula
C14H16O3
Molecular Formula
C14H16O3
Molecular Formula
C14H16O3
Num Rotatable Bonds
1
Num Aromatic Bonds
5
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
2
Num Rotatable Bonds
1
Molecular Polar Sasa
66.26
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.25
Admet Ext Hepatotoxic
-3.9478
Admet Unknown Alog P98
0
Molecular Surface Area
241.96
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
0.163
Admet Ext Ppb Applicability#Md
10.872
Fda Maximum Daily Dose (Fdamdd)
0.189
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8731
Admet Ext Ppb Applicability#Mdpvalue
0.553657
Molecular Fractional Polar Surface Area
0.163
Admet Ext Hepatotoxic Applicability#Md
12.3221
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003868
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000041
Quantitative Estimate Of Drug Likeness（Qed）
0.697