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Herb: 4Ingredient: 1Target: 8Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16125
- Core Entity Id
- 21093
- Source Entity Count
- 1
- Preferred Name
- Dambonite
- Name En
- Pubchem Id
- 21627888
- Smiles Canonical
- CO[C@@H]1C(O)[C@H](OC)[C@@H](O)C(O)[C@H]1O
- Molecular Formula
- C8H16O6
- Molecular Weight
- 208.2100
- Inchikey
- MMCIFJWGSIWJLP-XAMPRYAMSA-N
- Inchi
- InChI=1S/C8H16O6/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h3-12H,1-2H3/t3?,4-,5+,6?,7+,8-
- Isomeric Smiles
- CO[C@@H]1[C@H](C([C@H]([C@@H](C1O)OC)O)O)O
- Cas Id
- 523-94-4
- Ob Score
- 12.4400
- Mol Logp
- -2.5264
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3990
- Polar Surface Area
- 99.3800
- Molecular Volume
- 167.0400
- Alogp
- -2.2480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dambonitol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dambonite
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dambonite
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dambonitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dambonitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dambonitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dambonitol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dambonitol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
络石藤; 夹竹桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO SHI TENG; JIA ZHU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Star Jasmine; Sweetscented Oleander
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,3S,4R,6S)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3S,4R,6S)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
523-94-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
523-94-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:173588
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:173588
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601318426
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601318426
Role
alias
Source
HERB_v2
Preferred
No
Name
Dambonite
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dambonite
Role
alias
Source
HERB_v2
Preferred
No
Name
Dambonitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dambonitol
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12858900
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12858900
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4087933
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4087933
Role
alias
Source
HERB_v2
Preferred
No
Name
dambonite
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dambonitol络石藤; 夹竹桃LUO SHI TENG; JIA ZHU TAOChinese Star Jasmine; Sweetscented Oleander(1R,3S,4R,6S)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol523-94-4CHEBI:173588DTXSID601318426SCHEMBL12858900SCHEMBL4087933
Cross References
Trusted external identifiers retained for this final record.
Cas
523-94-4
Herb
HBIN022601HBIN022602
Npass
NPC86931
Tcmid
4614
Tcmsp
MOL000535
Sym Map
SMIT00412
Tcm Id
5189
Pub Chem
21627888
Tcmbank
TCMBANKIN054738TCMBANKIN061902
Etcm Ingredient
Dambonitol
Itcmdb Generated
ITX-INGREDIENT-0BDE40D0CDD0ITX-INGREDIENT-F6694A02DD0A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.23592
Jx
2.64479
Jy
2.88242
Bic
0.58726
Cic
1.57142
Phi
3.81985
Sic
0.58726
Log D
-2.248
Sc 0
14
Sc 1
14
Sc 2
20
Type
Other ingredients
Alog P
-2.248
Chi 0
10.8783
Chi 1
6.54011
Chi 2
5.58067
In Ch I
InChI=1S/C8H16O6/c1-13-7-4(10)3(9)5(11)8(14-2)6(7)12/h3-12H,1-2H3/t3?,4-,5+,6?,7+,8-
Mol Wt
208.21
Pmi X
91.6009
Cas Id
523-94-4
Energy
5.71
Sc 3 C
6
Sc 3 P
28
Smiles
C1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C([H])(O[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])O[H]COC1C(C(C(C(C1O)OC)O)O)O
Zagreb
68
Chi 3 C
1.04196
Chi 3 P
5.30288
Chi V 0
8.06945
Chi V 1
4.32069
Chi V 2
3.363
Kappa 1
12.0714
Kappa 2
4.67999
Kappa 3
2.0204
Mol Log P
-2.526399999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
45.277
Chi 3 Ch
0
Dipole X
-1.14715
Dipole Y
0.33416
Dipole Z
-0.01214
Iac Mean
1.45656
In Ch Ikey
MMCIFJWGSIWJLP-XAMPRYAMSA-N
Is Chiral
0
Ob Score
12.43998912.4399891112.44
Suppress
0
Tcm Name
络石藤; 夹竹桃
Chi V 3 C
0.5014
Chi V 3 P
2.59056
Es Sum D O
0
Es Sum T N
0
E Adj Equ
143.083
E Adj Mag
212.877
Hba Count
2
Hbd Count
4
Iac Total
43.6969
Jurs Rasa
0.49792
Jurs Rncg
0.16835
Jurs Rncs
5.44771
Jurs Rpcg
0.15304
Jurs Rpcs
1.14586
Jurs Rpsa
0.50207
Jurs Sasa
348.278
Jurs Tasa
173.416
Jurs Tpsa
174.863
Num Atoms
14
Num Bonds
14
Num Rings
1
Shadow Xy
55.9892
Shadow Xz
30.7846
Shadow Yz
25.4185
Shadow Nu
2.52916
Tcm Name2
LUO SHI TENG; JIA ZHU TAO
V Adj Equ
115.968
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/1891.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.19489
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
37.884
Es Sum Ss O
9.63
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8327
Kappa 2 Am
4.51951
Kappa 3 Am
1.93102
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
Es Sum S Ch3
2.599
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-1.44671
Jurs Dpsa 3
77.7713
Jurs Fnsa 1
0.50207
Jurs Fnsa 2
-1.15544
Jurs Fnsa 3
-0.19357
Jurs Fpsa 1
0.49792
Jurs Fpsa 2
0.37131
Jurs Fpsa 3
0.02973
Jurs Pnsa 1
174.863
Jurs Pnsa 2
-402.412
Jurs Pnsa 3
-67.4138
Jurs Ppsa 1
173.416
Jurs Ppsa 3
10.3575
Jurs Wnsa 1
60.9008
Jurs Wnsa 2
-140.151
Jurs Wnsa 3
-23.4788
Jurs Wpsa 1
60.397
Jurs Wpsa 3
3.6073
Num Pi Bonds
0
Tcm Name En
Chinese Star Jasmine; Sweetscented Oleander
Admet Psa 2 D
101.122
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.115
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-2.248
Admet Ext Ppb
-6.55421
Drug Likeness
0.399
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
0
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
6
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
14
Rad Of Gyration
1.73477
Shadow Xyfrac
0.65116
Shadow Xzfrac
0.77156
Shadow Yzfrac
0.74767
Strain Energy
3.9
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
208.095
Molecular Sasa
357.499
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0454
Shadow Ylength
8.55946
Shadow Zlength
3.97183
Admet Bbb Level
4
Isomeric Smiles
CO[C@@H]1[C@H](C([C@H]([C@@H](C1O)OC)O)O)O
Molecular Savol
308.323
Molecule Weight
208.24
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.47604
Admet Solubility
1.819
Canonical Smiles
COC1C(C(C(C(C1O)OC)O)O)O
Herb Alias Names
Dambonitol523-94-4SCHEMBL4087933SCHEMBL12858900CHEBI:173588DTXSID601318426(1R,3S,4R,6S)-4,6-dimethoxycyclohexane-1,2,3,5-tetrol
Minimized Energy
1.81
Molecular Weight
208.090
Molecular Volume
167.04
Molecular Weight
208.209208.21
Molecule Formula
C8H16O6
Num Macro Chains
0
Molecular Formula
C8H16O6
Molecular Formula
C8H16O6
Molecular Formula
C8H16O6
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
14
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-0.032
Admet Ext Hepatotoxic
-1.75332
Admet Unknown Alog P98
0
Molecular Surface Area
218.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
99.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.477
Admet Ext Ppb Applicability#Md
11.7362
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2882
Admet Ext Ppb Applicability#Mdpvalue
0.163374
Molecular Fractional Polar Surface Area
0.455
Admet Ext Hepatotoxic Applicability#Md
8.55653
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000153
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.678749
Quantitative Estimate Of Drug Likeness（Qed）
0.399