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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19883
- Core Entity Id
- 25281
- Source Entity Count
- 1
- Preferred Name
- Gardendiol
- Name En
- Pubchem Id
- 101675239
- Smiles Canonical
- C1C=C(C2C1C(C(=O)OC2)CO)CO
- Molecular Formula
- C11H16O4
- Molecular Weight
- 212.2450
- Inchikey
- BTTOWNPBHGPOLE-WCABBAIRSA-N
- Inchi
- InChI=1S/C11H16O4/c1-11(6-13)9-3-2-7(4-12)8(9)5-15-10(11)14/h2,8-9,12-13H,3-6H2,1H3/t8-,9+,11-/m1/s1
- Isomeric Smiles
- C[C@]1([C@H]2CC=C([C@H]2COC1=O)CO)CO
- Cas Id
- Ob Score
- Mol Logp
- 0.0966
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5030
- Polar Surface Area
- 66.7600
- Molecular Volume
- 175.6100
- Alogp
- 0.0880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gardendiol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gardendiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gardendiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gardendiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gardendiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gardendiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSVRA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVRA
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:229125
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229125
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-oneAC1NSVRACHEBI:229125
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027360
Tcmid
8226
Sym Map
SMIT15506
Tcm Id
4160
Pub Chem
1016752395317525
Tcmbank
TCMBANKIN046488
Etcm Ingredient
Gardendiol
Itcmdb Generated
ITX-INGREDIENT-96FA2B359FFF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50689
Jx
2.18348
Jy
2.28166
Bic
0.84099
Cic
0.39999
Phi
2.66357
Sic
0.89761
Log D
0.088
Sc 0
15
Sc 1
16
Sc 2
24
Type
Other ingredients
Alog P
0.088
Chi 0
11.052
Chi 1
7.13037
Chi 2
6.35379
In Ch I
InChI=1S/C11H16O4/c1-11(6-13)9-3-2-7(4-12)8(9)5-15-10(11)14/h2,8-9,12-13H,3-6H2,1H3/t8-,9+,11-/m1/s1
Mol Wt
212.245
Pmi X
56.5654
Energy
48.03
Sc 3 C
8
Sc 3 P
35
Smiles
C1C=C(C2C1C(C(=O)OC2)CO)CO
Zagreb
80
Chi 3 C
1.31749
Chi 3 P
6.16281
Chi V 0
8.7714
Chi V 1
5.21058
Chi V 2
4.55988
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
1.64571
Mol Log P
0.09660000000000013
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
54.751
Chi 3 Ch
0
Dipole X
-1.03221
Dipole Y
2.44154
Dipole Z
-0.10103
Iac Mean
1.40407
In Ch Ikey
BTTOWNPBHGPOLE-WCABBAIRSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-1.201
Chi V 3 C
1.02252
Chi V 3 P
3.78564
Es Sum D O
11.616
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
2
Hbd Count
2
Iac Total
43.5263
Jurs Rasa
0.57033
Jurs Rncg
0.24964
Jurs Rncs
10.2714
Jurs Rpcg
0.49345
Jurs Rpcs
1.90693
Jurs Rpsa
0.42966
Jurs Sasa
359.112
Jurs Tasa
204.814
Jurs Tpsa
154.298
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
52.6782
Shadow Xz
41.2354
Shadow Yz
27.9636
Shadow Nu
2.01142
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/3250.mol2
Reference
317, 1521
Chi V 3 Ch
0
Dipole Mag
2.65269
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
18.482
Es Sum Ss O
5.079
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.7961
Kappa 2 Am
3.70075
Kappa 3 Am
1.44071
Num Hdonors
2
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
1.963
Es Sum Dss C
0.616
Es Sum S Ch3
1.736
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-142.221
Jurs Dpsa 3
64.439
Jurs Fnsa 1
0.69801
Jurs Fnsa 2
-1.10504
Jurs Fnsa 3
-0.15958
Jurs Fpsa 1
0.30198
Jurs Fpsa 2
0.16489
Jurs Fpsa 3
0.01986
Jurs Pnsa 1
250.667
Jurs Pnsa 2
-396.832
Jurs Pnsa 3
-57.3069
Jurs Ppsa 1
108.445
Jurs Ppsa 3
7.13214
Jurs Wnsa 1
90.0173
Jurs Wnsa 2
-142.507
Jurs Wnsa 3
-20.5796
Jurs Wpsa 1
38.944
Jurs Wpsa 3
2.56123
Num Pi Bonds
0
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
0.9
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.162
Es Sum Sss Nh
0
Es Sum Ssss C
-0.81
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
0.088
Admet Ext Ppb
-3.2525
Drug Likeness
0.503
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
1
Es Count Dss C
2
Es Count S Ch3
1
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
16
Num Ring Bonds
10
Organic Count
15
Rad Of Gyration
1.98171
Shadow Xyfrac
0.67819
Shadow Xzfrac
0.64125
Shadow Yzfrac
0.72413
Strain Energy
16.72
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
212.105
Molecular Sasa
374.939
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3729
Shadow Ylength
6.82975
Shadow Zlength
5.65413
Admet Bbb Level
3
Isomeric Smiles
C[C@]1([C@H]2CC=C([C@H]2COC1=O)CO)CO
Molecular Savol
325.286
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.58111
Admet Solubility
-0.631
Canonical Smiles
CC1(C2CC=C(C2COC1=O)CO)CO
Herb Alias Names
CHEBI:229125(4S,4aS,7aS)-4,7-bis(hydroxymethyl)-4-methyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-3-one
Minimized Energy
31.31
Molecular Weight
198.090
Molecular Volume
175.61
Molecular Weight
198.22 g/mol
Molecule Formula
C10H14O4
Num Macro Chains
0
Molecular Formula
C10H14O4
Molecular Formula
C10H14O4
Molecular Formula
C11H16O4
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.836
Admet Ext Hepatotoxic
-5.39531
Admet Unknown Alog P98
0
Molecular Surface Area
221.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
0.321
Admet Ext Ppb Applicability#Md
10.5491
Fda Maximum Daily Dose (Fdamdd)
0.068
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6089
Admet Ext Ppb Applicability#Mdpvalue
0.713477
Molecular Fractional Polar Surface Area
0.301
Admet Ext Hepatotoxic Applicability#Md
9.00462
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000758
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.454671
Quantitative Estimate Of Drug Likeness（Qed）
0.472