ITCMDBv1
IngredientID 10010

Dihydro-4-hydroxy-5-hydroxymethyl-2(3h)-furanone

C7H10O5

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Herb: 3Ingredient: 1Target: 8Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10010
Core Entity Id
14293
Source Entity Count
1
Preferred Name
Dihydro-4-hydroxy-5-hydroxymethyl-2(3h)-furanone
Name En
Pubchem Id
161815
Smiles Canonical
O=C1C[C@H](O)[C@@H](CO)O1
Molecular Formula
C7H10O5
Molecular Weight
132.1150
Inchikey
YIXDEYPPAGPYDP-IUYQGCFVSA-N
Inchi
InChI=1S/C5H8O4/c6-2-4-3(7)1-5(8)9-4/h3-4,6-7H,1-2H2/t3-,4+/m0/s1
Isomeric Smiles
Cas Id
Ob Score
61.6860
Mol Logp
-1.0670
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
Polar Surface Area
66.7600
Molecular Volume
100.8400
Alogp
-1.0670

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Dihydro-4-Hydroxy-5-Hydroxymethyl-2(3H)-Furanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydro-4-Hydroxy-5-Hydroxymethyl-2(3H)-Furanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydro-4-hydroxy-5-hydroxymethyl-2(3H)-furanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dihydro-4-hydroxy-5-hydroxymethyl-2(3h)-furanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydro-4-hydroxy-5-hydroxymethyl-2(3h)-furanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydro-4-hydroxy-5-hydroxymethyl-2(3H)-furanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
威灵仙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WEI LING XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese CIematis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
dihydro-4-hydroxy-5-hydroxymethyl-2(3h)-furanone
Role
alias
Source
TCMBank
Preferred
No
Name
Deoxyribonolactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(4S,5R)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,5-Trihydroxypentanoic acid gamma-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Deoxy-D-ribonic acid-1,4-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Deoxy-D-ribonic-1,4-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Deoxy-ribono-1,4-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Deoxyribonolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-deoxy-D-ribono-1,4-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
34371-14-7
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,5R)-4-Hydroxy-5-(hydroxymethyl)dihydro-2(3H)-furanone
Role
alias
Source
TCMBank
Preferred
No
Name
(4s,5r)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3h)-one(non-preferred name)
Role
alias
Source
TCMBank
Preferred
No
Name
2'-Deoxyribolactone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Deoxy-D-ribono-1,4-lactone, >=95% (GC)
Role
alias
Source
TCMBank
Preferred
No
Name
2-deoxy-D-erythro-pentonic acid gamma-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
2-deoxyribono-1,4-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
371D147
Role
alias
Source
TCMBank
Preferred
No
Name
73209-20-8
Role
alias
Source
TCMBank
Preferred
No
Name
819081-95-3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4Q4T
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q2AOY
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-040698
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-47976
Role
alias
Source
TCMBank
Preferred
No
Name
AK-98144
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS022184490
Role
alias
Source
TCMBank
Preferred
No
Name
BG01497364
Role
alias
Source
TCMBank
Preferred
No
Name
C02674
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17281
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL98888
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8F4238
Role
alias
Source
TCMBank
Preferred
No
Name
D-erythro-Pentonic acid, 2-deoxy-, gamma-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
DS-18636
Role
alias
Source
TCMBank
Preferred
No
Name
FCH3768656
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0773511
Role
alias
Source
TCMBank
Preferred
No
Name
K-7845
Role
alias
Source
TCMBank
Preferred
No
Name
KS-0000054H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD15144952
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-028-959-565
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-044-811-631
Role
alias
Source
TCMBank
Preferred
No
Name
PubChem20488
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3394583
Role
alias
Source
TCMBank
Preferred
No
Name
W-202407
Role
alias
Source
TCMBank
Preferred
No
Name
YIXDEYPPAGPYDP-IUYQGCFVSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC4095906
Role
alias
Source
TCMBank
Preferred
No
Name
4,5-dihydro-4-hydroxy-5-(hydroxymethyl)-2(3h)-furanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4S,5S)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Deoxy-L-threo-pentonic acid gamma-lactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-deoxy-l-ribono-1,4-lactone
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-5-(hydroxymethyl)oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
BCP18088
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:173532
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL9130905
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

威灵仙WEI LING XIANChinese CIematisDeoxyribonolactone(4S,5R)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-one2,4,5-Trihydroxypentanoic acid gamma-lactone2-Deoxy-D-ribonic acid-1,4-lactone2-Deoxy-D-ribonic-1,4-lactone2-Deoxy-ribono-1,4-lactone2-Deoxyribonolactone2-deoxy-D-ribono-1,4-lactone34371-14-7(4S,5R)-4-Hydroxy-5-(hydroxymethyl)dihydro-2(3H)-furanone(4s,5r)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3h)-one(non-preferred name)2'-Deoxyribolactone2-Deoxy-D-ribono-1,4-lactone, >=95% (GC)2-deoxy-D-erythro-pentonic acid gamma-lactone2-deoxyribono-1,4-lactone371D14773209-20-8819081-95-3AC1L4Q4TAC1Q2AOYACN-040698AJ-47976AK-98144AKOS022184490BG01497364C02674CHEBI:17281CHEMBL98888CTK8F4238D-erythro-Pentonic acid, 2-deoxy-, gamma-lactoneDS-18636FCH3768656FT-0773511K-7845KS-0000054HMFCD15144952MolPort-028-959-565MolPort-044-811-631PubChem20488SCHEMBL3394583W-202407YIXDEYPPAGPYDP-IUYQGCFVSA-NZINC40959064,5-dihydro-4-hydroxy-5-(hydroxymethyl)-2(3h)-furanone(4S,5S)-4-hydroxy-5-(hydroxymethyl)dihydrofuran-2(3H)-one2-Deoxy-L-threo-pentonic acid gamma-lactone2-deoxy-l-ribono-1,4-lactone4-hydroxy-5-(hydroxymethyl)oxolan-2-oneBCP18088CHEBI:173532SCHEMBL9130905

Cross References

Trusted external identifiers retained for this final record.

Cas
34371-14-738996-14-4
Herb
HBIN023798HBIN023393HBIN005527HBIN010003
Npass
NPC46254
Tcmid
259225208
Tcmsp
MOL000759MOL000758
Sym Map
SMIT03289SMIT03288SMIT15005
Tcm Id
7919
Pub Chem
1618154635870
Tcmbank
TCMBANKIN048141TCMBANKIN058499TCMBANKIN009834
Etcm Ingredient
dihydro-4-hydroxy-5-hydroxymethyl-2(3H)-furanoneDeoxyribonolactone
Itcmdb Generated
ITX-INGREDIENT-FC4952A8049EITX-INGREDIENT-24B353CFD68C

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.9477
Jx
2.31331
Jy
2.52411
Bic
0.88734
Cic
0.22222
Phi
1.79866
Sic
0.92989
Log D
-1.067
Sc 0
9
Sc 1
9
Sc 2
12
Type
Other ingredients
Alog P
-1.067
Chi 0
6.85337
Chi 1
4.23638
Chi 2
3.72218
Pmi X
33.5838
Energy
19.53
Sc 3 C
3
Sc 3 P
14
Smiles
C1([H])([H])C(=O)O[C@]([H])(C([H])([H])O[H])[C@@]1([H])O[H]
Zagreb
42
37 Flag
37
Chi 3 C
0.69104
Chi 3 P
2.80838
Chi V 0
4.77983
Chi V 1
2.72176
Chi V 2
1.98235
C Count
7
Kappa 1
7.11111
Kappa 2
2.72222
Kappa 3
1.46938
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
27.478
Chi 3 Ch
0
Dipole X
2.98013
Dipole Y
1.54307
Dipole Z
-0.16571
Iac Mean
1.52218
Is Chiral
0
Ob Score
61.68661.6864815761.686482
Suppress
0
Tcm Name
威灵仙
Admet Bbb
-1.557
Chi V 3 C
0.26055
Chi V 3 P
1.26772
Es Sum D O
10.329
Es Sum T N
0
E Adj Equ
71.014
E Adj Mag
110.039
Hba Count
2
Hbd Count
2
Iac Total
25.8772
Jurs Rasa
0.33896
Jurs Rncg
0.28997
Jurs Rncs
15.0379
Jurs Rpcg
0.43417
Jurs Rpcs
3.98489
Jurs Rpsa
0.66103
Jurs Sasa
269.337
Jurs Tasa
91.2969
Jurs Tpsa
178.04
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
35.7428
Shadow Xz
24.4627
Shadow Yz
19.6986
Shadow Nu
2.0447
Tcm Name2
WEI LING XIAN
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/2338.mol2
Reference
871
Chi V 3 Ch
0
Dipole Mag
3.36001
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
17.27
Es Sum Ss O
4.483
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.66695
Kappa 2 Am
2.42809
Kappa 3 Am
1.26664
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
-0.443
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
-68.3874
Jurs Dpsa 3
67.4323
Jurs Fnsa 1
0.62695
Jurs Fnsa 2
-0.85084
Jurs Fnsa 3
-0.21555
Jurs Fpsa 1
0.37304
Jurs Fpsa 2
0.22679
Jurs Fpsa 3
0.03482
Jurs Pnsa 1
168.862
Jurs Pnsa 2
-229.163
Jurs Pnsa 3
-58.0537
Jurs Ppsa 1
100.475
Jurs Ppsa 3
9.37862
Jurs Wnsa 1
45.4809
Jurs Wnsa 2
-61.7221
Jurs Wnsa 3
-15.636
Jurs Wpsa 1
27.0616
Jurs Wpsa 3
2.52601
Num Pi Bonds
0
Tcm Name En
Chinese CIematis
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.294
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.515
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
-1.067
Admet Ext Ppb
-8.64586
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
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 Fragments
1
Num Hydrogens
8
Num Ring Bonds
5
Organic Count
9
Rad Of Gyration
1.49086
Shadow Xyfrac
0.63265
Shadow Xzfrac
0.73469
Shadow Yzfrac
0.71292
Strain Energy
6.73
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
132.042
Molecular Sasa
275.995
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.25114
Shadow Ylength
6.84712
Shadow Zlength
4.03537
Admet Bbb Level
3
Molecular Savol
241.757
Molecule Weight
174.17
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.86198
Admet Solubility
0.962
Minimized Energy
12.8
Molecular Weight
174.050
Molecular Volume
100.84
Molecular Weight
132.115
Num Macro Chains
0
Molecular Formula
C7H10O5
Molecular Formula
C5H8O4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
0.452
Admet Ext Hepatotoxic
-6.16794
Admet Unknown Alog P98
0
Molecular Surface Area
129.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.436
Admet Ext Ppb Applicability#Md
12.0628
Fda Maximum Daily Dose (Fdamdd)
0.055
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4258
Admet Ext Ppb Applicability#Mdpvalue
0.082139
Molecular Fractional Polar Surface Area
0.513
Admet Ext Hepatotoxic Applicability#Md
6.43574
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.009734
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999731
Quantitative Estimate Of Drug Likeness（Qed）
0.575