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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24308
- Core Entity Id
- 30206
- Source Entity Count
- 1
- Preferred Name
- L(+)-bornesitol
- Name En
- Pubchem Id
- 440079
- Smiles Canonical
- COC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O
- Molecular Formula
- C7H14O6
- Molecular Weight
- 194.1830
- Inchikey
- DSCFFEYYQKSRSV-WYANEKAJSA-N
- Inchi
- InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m0/s1
- Isomeric Smiles
- COC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.1805
- Num H Donors
- 5
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3010
- Polar Surface Area
- 110.3800
- Molecular Volume
- 154.0000
- Alogp
- -2.6560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
L(+)-Bornesitol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
L(+)-bornesitol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
L(+)-bornesitol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
降梨木根;黄花夹竹桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIANG LI MU GEN; HUANG HUA JIA ZHU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thinleaf Buckthorn Root ; Yellow Oleander
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Bornesitol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Bornesitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,3R,4S,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,3R,4S,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1D-3-O-Methyl-myo-inositol
Role
alias
Source
HERB_v2
Preferred
No
Name
1D-3-O-Methyl-myo-inositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1l-1-O-methyl-myo-inositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1l-1-O-methyl-myo-inositol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Methyl-myo-inositol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-Methyl-myo-inositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28310
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28310
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-(+)-bornesito
Role
alias
Source
HERB_v2
Preferred
No
Name
L-(+)-bornesito
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-bornesitol
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-bornesitol
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1129143
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1129143
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7152886
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7152886
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
降梨木根;黄花夹竹桃JIANG LI MU GEN; HUANG HUA JIA ZHU TAOThinleaf Buckthorn Root ; Yellow Oleander(+)-Bornesitol(1S,2R,3R,4S,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol1D-3-O-Methyl-myo-inositol1l-1-O-methyl-myo-inositol3-O-Methyl-myo-inositolCHEBI:28310L-(+)-bornesitoL-bornesitolSCHEMBL1129143SCHEMBL7152886
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032806
Npass
NPC174356
Tcmid
30674
Pub Chem
440079
Tcmbank
TCMBANKIN055256
Itcmdb Generated
ITX-INGREDIENT-2725ADF232CD
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.91434
Jx
2.6203
Jy
2.84167
Bic
0.51732
Cic
1.78609
Phi
3.22542
Sic
0.51732
Log D
-2.656
Sc 0
13
Sc 1
13
Sc 2
19
Alog P
-2.656
Chi 0
10.1712
Chi 1
6.0021
Chi 2
5.36768
In Ch I
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2?,3-,4+,5-,6-,7?/m0/s1
Mol Wt
194.183
Pmi X
70.9935
Energy
32.12
Sc 3 C
6
Sc 3 P
26
Smiles
[C@]1([H])(O[H])C([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])(O[H])[C@@]1([H])O[H]
Zagreb
64
Chi 3 C
1.09833
Chi 3 P
5.13947
Chi V 0
7.10841
Chi V 1
3.93494
Chi V 2
3.15328
Kappa 1
11.0769
Kappa 2
4.02216
Kappa 3
1.77514
Mol Log P
-3.180499999999999
Sc 3 Ch
0
Alog P Mr
40.526
Chi 3 Ch
0
Dipole X
0.12094
Dipole Y
-0.59435
Dipole Z
0.19608
Iac Mean
1.47843
In Ch Ikey
DSCFFEYYQKSRSV-WYANEKAJSA-N
Is Chiral
0
Tcm Name
降梨木根;黄花夹竹桃
Chi V 3 C
0.50889
Chi V 3 P
2.34501
Es Sum D O
0
Es Sum T N
0
E Adj Equ
129.949
E Adj Mag
199.421
Hba Count
1
Hbd Count
5
Iac Total
39.9177
Jurs Rasa
0.34525
Jurs Rncg
0.1675
Jurs Rncs
7.32278
Jurs Rpcg
0.16165
Jurs Rpcs
0.89799
Jurs Rpsa
0.65474
Jurs Sasa
330.891
Jurs Tasa
114.242
Jurs Tpsa
216.65
Num Atoms
13
Num Bonds
13
Num Rings
1
Shadow Xy
47.9624
Shadow Xz
32.9556
Shadow Yz
27.3196
Shadow Nu
1.85169
Tcm Name2
JIANG LI MU GEN; HUANG HUA JIA ZHU TAO
V Adj Equ
104.676
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/944.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.63743
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
46.074
Es Sum Ss O
4.673
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.8384
Kappa 2 Am
3.86871
Kappa 3 Am
1.68816
Num Hdonors
5
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
1.23
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-102.408
Jurs Dpsa 3
91.9199
Jurs Fnsa 1
0.65474
Jurs Fnsa 2
-1.51443
Jurs Fnsa 3
-0.25312
Jurs Fpsa 1
0.34525
Jurs Fpsa 2
0.24373
Jurs Fpsa 3
0.02468
Jurs Pnsa 1
216.65
Jurs Pnsa 2
-501.111
Jurs Pnsa 3
-83.7525
Jurs Ppsa 1
114.242
Jurs Ppsa 3
8.16744
Jurs Wnsa 1
71.6875
Jurs Wnsa 2
-165.813
Jurs Wnsa 3
-27.713
Jurs Wpsa 1
37.8017
Jurs Wpsa 3
2.70253
Num Pi Bonds
0
Tcm Name En
Thinleaf Buckthorn Root ; Yellow Oleander
Admet Psa 2 D
113.007
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
5
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.479
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
5
Admet Alog P98
-2.656
Admet Ext Ppb
-8.0562
Drug Likeness
0.301
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
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
6
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
13
Rad Of Gyration
1.62748
Shadow Xyfrac
0.6427
Shadow Xzfrac
0.68108
Shadow Yzfrac
0.67788
Strain Energy
11.84
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
194.079
Molecular Sasa
330.949
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.46557
Shadow Ylength
7.88387
Shadow Zlength
5.11185
Admet Bbb Level
4
Isomeric Smiles
COC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O
Molecular Savol
286.637
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.13448
Admet Solubility
2.328
Canonical Smiles
COC1C(C(C(C(C1O)O)O)O)O
Herb Alias Names
L-bornesitol1D-3-O-Methyl-myo-inositol3-O-Methyl-myo-inositol(1S,2R,3R,4S,5S,6R)-6-methoxycyclohexane-1,2,3,4,5-pentol(+)-BornesitolL-(+)-bornesito1l-1-O-methyl-myo-inositolSCHEMBL1129143SCHEMBL7152886CHEBI:28310
Minimized Energy
20.28
Molecular Volume
154
Molecular Weight
194.182
Num Macro Chains
0
Molecular Formula
C7H14O6
Molecular Formula
C7H14O6
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
200.19
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
0.173
Admet Ext Hepatotoxic
-2.55601
Admet Unknown Alog P98
0
Molecular Surface Area
194.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
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
110.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.604
Admet Ext Ppb Applicability#Md
12.1863
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6833
Admet Ext Ppb Applicability#Mdpvalue
0.061241
Molecular Fractional Polar Surface Area
0.568
Admet Ext Hepatotoxic Applicability#Md
8.94505
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000005
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.484847