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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7535
- Core Entity Id
- 11556
- Source Entity Count
- 1
- Preferred Name
- 6beta-hydroxyfraxinellone
- Name En
- Pubchem Id
- 478833
- Smiles Canonical
- CC1=C2C(=O)O[C@@H]([C@H]3CCOC3)[C@]2(C)CC[C@@H]1O
- Molecular Formula
- C14H16O4
- Molecular Weight
- 248.2780
- Inchikey
- ZCEUBPHEBYXFLM-VHRBIJSZSA-N
- Inchi
- InChI=1S/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12-,14+/m0/s1
- Isomeric Smiles
- CC1=C2C(=O)O[C@H]([C@@]2(CC[C@@H]1O)C)C3=COC=C3
- Cas Id
- 202343-57-5
- Ob Score
- 15.2044
- Mol Logp
- 2.3550
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7750
- Polar Surface Area
- 55.7600
- Molecular Volume
- 211.2800
- Alogp
- 1.1750
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6Beta-Hydroxyfraxinellone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6beta-hydroxyfraxinellone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6beta-hydroxyfraxinellone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6beta-hydroxyfraxinellone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6beta-hydroxyfraxinellone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3R,3aR,6S)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,3aR,6S)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
202343-57-5
Role
alias
Source
HERB_v2
Preferred
No
Name
202343-57-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6?-Hydroxyfraxinellone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6?-Hydroxyfraxinellone
Role
alias
Source
HERB_v2
Preferred
No
Name
9beta-hydroxyfraxinellone
Role
alias
Source
HERB_v2
Preferred
No
Name
9beta-hydroxyfraxinellone
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962702
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962702
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL257169
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL257169
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-62675
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-62675
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dasycarpol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dasycarpol
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3687
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3687
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000826
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000826
Role
alias
Source
itcmdb_public
Preferred
No
Name
9beta-hydroxyfraxinellone;6beta-hydroxyfraxinellone;dasycarpol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(3R,3aR,6S)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one202343-57-56?-Hydroxyfraxinellone9beta-hydroxyfraxinelloneAKOS032962702CHEMBL257169DA-62675DasycarpolHY-N3687MEGxp0_0008269beta-hydroxyfraxinellone;6beta-hydroxyfraxinellone;dasycarpol
Cross References
Trusted external identifiers retained for this final record.
Cas
202343-57-5
Herb
HBIN012275HBIN014071HBIN022712
Npass
NPC186626
Tcmsp
MOL006245MOL006274
Sym Map
SMIT07894SMIT07920
Tcm Id
5152
Pub Chem
478833
Tcmbank
TCMBANKIN033869TCMBANKIN059769
Etcm Ingredient
6beta-hydroxyfraxinellone
Itcmdb Generated
ITX-INGREDIENT-03A3F067BD0CITX-INGREDIENT-7B53E7CF2EAC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68354
Jx
1.92754
Jy
2.01471
Bic
0.82601
Cic
0.48638
Phi
2.84339
Sic
0.88335
Log D
1.175
Sc 0
18
Sc 1
20
Sc 2
31
Type
Other ingredients
Alog P
1.175
Chi 0
12.9138
Chi 1
8.53752
Chi 2
8.27069
In Ch I
InChI=1S/C14H16O4/c1-8-10(15)3-5-14(2)11(8)13(16)18-12(14)9-4-6-17-7-9/h4,6-7,10,12,15H,3,5H2,1-2H3/t10-,12-,14+/m0/s1
Mol Wt
248.278
Pmi X
96.2459
Cas Id
202343-57-5
Energy
43.68
Sc 3 C
10
Sc 3 P
45
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])([C@@]2([H])C([H])([H])C([H])([H])OC2([H])[H])OC3=O)C3=C(C([H])([H])[H])[C@]1(O[H])[H]
Zagreb
102
37 Flag
37
Chi 3 C
1.73736
Chi 3 P
7.41855
Chi V 0
10.9395
Chi V 1
6.71848
Chi V 2
5.97953
C Count
14
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
1.89629
Mol Log P
2.355
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.088
Chi 3 Ch
0
Dipole X
-1.416
Dipole Y
0.70383
Dipole Z
-1.48758
Iac Mean
1.35999
In Ch Ikey
ZCEUBPHEBYXFLM-VHRBIJSZSA-N
Is Chiral
0
Ob Score
15.2044249815.20442498;96.52281962
Suppress
0
Tcm Name
白鲜皮
Admet Bbb
-0.677
Chi V 3 C
1.20179
Chi V 3 P
4.86154
Es Sum D O
12.104
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
3
Hbd Count
1
Iac Total
51.6797
Jurs Rasa
0.67051
Jurs Rncg
0.25091
Jurs Rncs
10.485
Jurs Rpcg
0.4677
Jurs Rpcs
2.93706
Jurs Rpsa
0.32948
Jurs Sasa
403.436
Jurs Tasa
270.509
Jurs Tpsa
132.926
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
62.7497
Shadow Xz
44.6126
Shadow Yz
33.3871
Shadow Nu
1.79066
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/白鲜皮/structure/6beta-hydroxyfraxinellone.mol2
Chi V 3 Ch
0
Dipole Mag
2.17101
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
9.918
Es Sum Ss O
11.046
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3303
Kappa 2 Am
4.15085
Kappa 3 Am
1.70308
Num Hdonors
1
Num Chains
5
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
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.29
Es Sum S Ch3
3.956
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-179.783
Jurs Dpsa 3
56.0288
Jurs Fnsa 1
0.72281
Jurs Fnsa 2
-1.11983
Jurs Fnsa 3
-0.12042
Jurs Fpsa 1
0.27718
Jurs Fpsa 2
0.17161
Jurs Fpsa 3
0.01846
Jurs Pnsa 1
291.609
Jurs Pnsa 2
-451.776
Jurs Pnsa 3
-48.5805
Jurs Ppsa 1
111.827
Jurs Ppsa 3
7.44826
Jurs Wnsa 1
117.646
Jurs Wnsa 2
-182.263
Jurs Wnsa 3
-19.5991
Jurs Wpsa 1
45.1149
Jurs Wpsa 3
3.00489
Num Pi Bonds
0
Tcm Name En
Dictamnus dasycarpus
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.931
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.261
Es Sum Sss Nh
0
Es Sum Ssss C
-0.238
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.175
Admet Ext Ppb
0.167626
Drug Likeness
0.775
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.22894
Shadow Xyfrac
0.65353
Shadow Xzfrac
0.59561
Shadow Yzfrac
0.62265
Strain Energy
10.4
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
252.136
Molecular Sasa
419.714
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5812
Shadow Ylength
8.2907
Shadow Zlength
6.46755
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=C2C(=O)O[C@H]([C@@]2(CC[C@@H]1O)C)C3=COC=C3
Molecular Savol
361.299
Molecule Weight
252.34
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.76829
Admet Solubility
-2.439
Canonical Smiles
CC1=C2C(=O)OC(C2(CCC1O)C)C3=COC=C3
Herb Alias Names
Dasycarpol202343-57-59beta-hydroxyfraxinellone(3R,3aR,6S)-3-(furan-3-yl)-6-hydroxy-3a,7-dimethyl-3,4,5,6-tetrahydro-2-benzofuran-1-one6?-HydroxyfraxinelloneCHEMBL257169MEGxp0_000826HY-N3687AKOS032962702DA-62675
Minimized Energy
33.28
Molecular Weight
252.140
Molecular Volume
211.28
Molecular Weight
252.306
Num Macro Chains
0
Molecular Formula
C14H20O4
Molecular Formula
C14H20O4
Molecular Formula
C14H16O4
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.902
Admet Ext Hepatotoxic
-6.25629
Admet Unknown Alog P98
0
Molecular Surface Area
257.31
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.216
Admet Ext Ppb Applicability#Md
12.114
Fda Maximum Daily Dose (Fdamdd)
0.265
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.75951
Admet Ext Ppb Applicability#Mdpvalue
0.072884
Molecular Fractional Polar Surface Area
0.216
Admet Ext Hepatotoxic Applicability#Md
10.872
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.483458
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009237
Quantitative Estimate Of Drug Likeness（Qed）
0.665