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Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31622
- Core Entity Id
- 38337
- Source Entity Count
- 1
- Preferred Name
- Ranunculin
- Name En
- Pubchem Id
- 10176122
- Smiles Canonical
- C1=CC(=O)OC1COC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C11H16O8
- Molecular Weight
- 114.1000
- Inchikey
- AWNLUIGMHSSXHB-BYPYZUCNSA-N
- Inchi
- InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1
- Isomeric Smiles
- C1=CC(=O)O[C@@H]1CO
- Cas Id
- 644-69-9
- Ob Score
- 14.5091
- Mol Logp
- -0.5397
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4080
- Polar Surface Area
- 46.5300
- Molecular Volume
- 86.4300
- Alogp
- -0.1230
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
55675_Fluka
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
55675_FLUKA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
55675_Fluka
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
55675_fluka
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
55675_fluka
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ranunculin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ranunculin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ranunculin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ranunculin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
ranunculin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-(hydroxymethyl)-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-(hydroxymethyl)-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-5H-furan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(-)-5-Hydroxymethyl-2(5H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(-)-5-Hydroxymethyl-2(5H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(−)-5-Hydroxymethyl-2(5H)-furanone
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-5-((beta-D-Glucopyranosyloxy)methyl)furan-2(5H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5-((beta-D-Glucopyranosyloxy)methyl)furan-2(5H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-(Hydroxymethyl)furan-2(5H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-5-(Hydroxymethyl)furan-2(5H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-hydroxy-2-penten-4-olide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-5-hydroxy-2-penten-4-olide
Role
alias
Source
HERB_v2
Preferred
No
Name
2(5H)-Furanone, 5-(hydroxymethyl)-, (5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(5H)-Furanone, 5-(hydroxymethyl)-, (5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
346861_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
644-69-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
644-69-9
Role
alias
Source
HERB_v2
Preferred
No
Name
644-69-9
Role
alias
Source
TCMBank
Preferred
No
Name
78508-96-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
78508-96-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS015856117
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015856117
Role
alias
Source
HERB_v2
Preferred
No
Name
C08512
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08512
Role
alias
Source
HERB_v2
Preferred
No
Name
C08512
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-421-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-421-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
GEO-03017
Role
alias
Source
HERB_v2
Preferred
No
Name
GEO-03017
Role
alias
Source
itcmdb_public
Preferred
No
Name
IBP7446K1O
Role
alias
Source
itcmdb_public
Preferred
No
Name
IBP7446K1O
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00075370
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00075370
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 616960
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-616960
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ranunculin
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2672216
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2672216
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-IBP7446K1O
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-IBP7446K1O
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02558002
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxymethyl-5H-furan-2-one
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
55675_Fluka(2S)-2-(hydroxymethyl)-2H-furan-5-one(2S)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2H-furan-5-one(5S)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]-5H-furan-2-one(5S)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5H-furan-2-one(5S)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-5H-furan-2-one(5S)-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-5H-furan-2-one(S)-(-)-5-Hydroxymethyl-2(5H)-furanone(S)-(−)-5-Hydroxymethyl-2(5H)-furanone(S)-5-((beta-D-Glucopyranosyloxy)methyl)furan-2(5H)-one(S)-5-(Hydroxymethyl)furan-2(5H)-one(S)-5-hydroxy-2-penten-4-olide2(5H)-Furanone, 5-(hydroxymethyl)-, (5S)-346861_ALDRICH644-69-978508-96-0AKOS015856117C08512EINECS 211-421-6GEO-03017IBP7446K1OMFCD00075370NSC 616960NSC-616960SCHEMBL2672216UNII-IBP7446K1OZINC025580025-hydroxymethyl-5H-furan-2-one
Cross References
Trusted external identifiers retained for this final record.
Cas
644-69-9
Herb
HBIN011061HBIN041940
Npass
NPC42937
Tcmid
18530
Tcmsp
MOL000540MOL000541
Sym Map
SMIT01592SMIT03112SMIT03113
Tcm Id
1371
Pub Chem
10176122441581
Tcmbank
TCMBANKIN011488TCMBANKIN034214TCMBANKIN025786
Etcm Ingredient
Ranunculin5-hydroxymethyl-5H-furan-2-one
Itcmdb Generated
ITX-INGREDIENT-45CFFD79DA7FITX-INGREDIENT-004B58DAC16EITX-INGREDIENT-18C279F066F7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3
Jx
2.31626
Jy
2.50365
Bic
0.90309
Cic
0
Phi
1.41158
Sic
1
Log D
-0.123
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
-0.123
Chi 0
5.98312
Chi 1
3.82569
Chi 2
3.19249
In Ch I
InChI=1S/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6+,8+,9-,10+,11+/m0/s1InChI=1S/C5H6O3/c6-3-4-1-2-5(7)8-4/h1-2,4,6H,3H2/t4-/m0/s1
Mol Wt
114.1276.241
Pmi X
16.0159
Cas Id
644-69-9
Energy
18
Sc 3 C
2
Sc 3 P
11
Smiles
C1=CC(=O)OC1COC2C(C(C(C(O2)CO)O)O)O
Zagreb
36
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
2.38076
Chi V 0
4.20286
Chi V 1
2.32376
Chi V 2
1.51702
C Count
5
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.4876
Mol Log P
-0.5397000000000001-2.715499999999998
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
27.285
Chi 3 Ch
0
Dipole X
-2.88664
Dipole Y
-1.64249
Dipole Z
-0.1525
Iac Mean
1.53061
In Ch Ikey
AWNLUIGMHSSXHB-BYPYZUCNSA-NTYWXNGXVSZRXNA-NVZSGMJQSA-N
Is Chiral
0
Ob Score
14.5090841769.4048787769.40487969.405
Suppress
01
Tcm Name
威灵仙
Admet Bbb
-0.936
Chi V 3 C
0.14433
Chi V 3 P
0.89443
Es Sum D O
10.192
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
2
Hbd Count
1
Iac Total
21.4287
Jurs Rasa
0.48027
Jurs Rncg
0.39167
Jurs Rncs
19.808
Jurs Rpcg
0.59797
Jurs Rpcs
5.48824
Jurs Rpsa
0.51972
Jurs Sasa
251.445
Jurs Tasa
120.763
Jurs Tpsa
130.682
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
31.5282
Shadow Xz
23.6078
Shadow Yz
17.5949
Shadow Nu
1.85797
Tcm Name2
Clematis hexapetala
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/威灵仙/Clematis hexapetala/structure/5-hydroxymethyl-5H-furan-2-one.mol2
Chi V 3 Ch
0
Dipole Mag
3.3247
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
8.355
Es Sum Ss O
4.51
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.46642
Kappa 2 Am
2.06583
Kappa 3 Am
1.15276
Num Hdonors
14
Num Chains
2
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
2.836
Es Sum Dss C
-0.372
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
-60.1561
Jurs Dpsa 3
48.0266
Jurs Fnsa 1
0.61962
Jurs Fnsa 2
-0.62219
Jurs Fnsa 3
-0.16225
Jurs Fpsa 1
0.38037
Jurs Fpsa 2
0.18176
Jurs Fpsa 3
0.02875
Jurs Pnsa 1
155.8
Jurs Pnsa 2
-156.445
Jurs Pnsa 3
-40.7965
Jurs Ppsa 1
95.6444
Jurs Ppsa 3
7.23008
Jurs Wnsa 1
39.1752
Jurs Wnsa 2
-39.3372
Jurs Wnsa 3
-10.2581
Jurs Wpsa 1
24.0493
Jurs Wpsa 3
1.81796
Num Pi Bonds
0
Tcm Name En
Chinese Clematis Root
Level1 Name
15.祛风湿药(23-26)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
47.046
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.123
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.401
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
-0.123
Admet Ext Ppb
-5.79578
Drug Likeness
0.4080.466
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
2
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 Hacceptors
38
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
5
Organic Count
8
Rad Of Gyration
1.44419
Shadow Xyfrac
0.66341
Shadow Xzfrac
0.67405
Shadow Yzfrac
0.68787
Strain Energy
5.54
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
114.032
Molecular Sasa
264.307
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.06676
Shadow Ylength
5.89133
Shadow Zlength
4.3417
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=O)O[C@@H]1COC1=CC(=O)O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
234.202
Molecule Weight
114.11276.27
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.08567
Admet Solubility
-0.039
Canonical Smiles
C1=CC(=O)OC1COC1=CC(=O)OC1COC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
78508-96-0(S)-(-)-5-Hydroxymethyl-2(5H)-furanone(S)-5-(Hydroxymethyl)furan-2(5H)-one(2S)-2-(hydroxymethyl)-2H-furan-5-oneMFCD000753702(5H)-Furanone, 5-(hydroxymethyl)-, (5S)-SCHEMBL2672216(S)-5-hydroxy-2-penten-4-olideGEO-03017AKOS015856117
Minimized Energy
12.46
Molecular Weight
276.080
Molecular Volume
86.43
Molecular Weight
276.24276.24 g/mol
Molecule Formula
C11H16O8
Num Macro Chains
0
Molecular Formula
C11H16O8
Molecular Formula
C11H16O8
Molecular Formula
C11H16O8C5H6O3
Num Rotatable Bonds
14
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1592.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-0.138
Admet Ext Hepatotoxic
-4.57439
Admet Unknown Alog P98
0
Molecular Surface Area
114.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.321
Admet Ext Ppb Applicability#Md
12.0013
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.1612
Admet Ext Ppb Applicability#Mdpvalue
0.094419
Molecular Fractional Polar Surface Area
0.406
Admet Ext Hepatotoxic Applicability#Md
9.06444
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000207
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.424739
Quantitative Estimate Of Drug Likeness（Qed）
0.439