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Herb: 3Ingredient: 1Target: 5Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2073
- Core Entity Id
- 5493
- Source Entity Count
- 1
- Preferred Name
- Tetrahydropyran-2-methanol
- Name En
- Pubchem Id
- 7057982
- Smiles Canonical
- C1CCOC(C1)CO
- Molecular Formula
- C6H12O2
- Molecular Weight
- 116.1600
- Inchikey
- ROTONRWJLXYJBD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2
- Isomeric Smiles
- C1CCOC(C1)CO
- Cas Id
- Ob Score
- Mol Logp
- 0.5478
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5420
- Polar Surface Area
- 29.4600
- Molecular Volume
- 104.6100
- Alogp
- 0.4570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tetrahydropyran-2-Methanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methanol Tetrahydropyran
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methanol tetrahydropyran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-methanol tetrahydropyran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methanol tetrahydropyran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methanol tetrahydropyran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetrahydropyran-2-Methanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tetrahydropyran-2-methanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tetrahydropyran-2-methanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetrahydropyran-2-methanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R)-tetrahydro-2H-pyran-2-ylmethanol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-Tetrahydro-2H-pyran-2-methanol
Role
alias
Source
TCMBank
Preferred
No
Name
(Tetrahydro-2H-pyran-2-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Tetrahydro-2H-pyran-2-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(oxan-2-yl)methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
100-72-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
100-72-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxymethyltetrahydropyran
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxymethyltetrahydropyran
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-2-methanol, tetrahydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Pyran-2-methanol, tetrahydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-2-methanol,tetrahydro-,(2R)-
Role
alias
Source
TCMBank
Preferred
No
Name
70766-06-2
Role
alias
Source
TCMBank
Preferred
No
Name
A800264
Role
alias
Source
TCMBank
Preferred
No
Name
AC1OEJOJ
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-46051
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS026675703
Role
alias
Source
TCMBank
Preferred
No
Name
Pyran-2-methanol, tetrahydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyran-2-methanol, tetrahydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
ROTONRWJLXYJBD-ZCFIWIBFSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1691283
Role
alias
Source
TCMBank
Preferred
No
Name
TETRAHYDROPYRAN-2-METHANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
TETRAHYDROPYRAN-2-METHANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
TS-01604
Role
alias
Source
TCMBank
Preferred
No
Name
Tetrahydropyran-2-carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydropyran-2-carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-JR71SUM5E9 component ROTONRWJLXYJBD-ZCFIWIBFSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC3860774
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R)-2-oxanyl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R)-oxan-2-yl]methanol
Role
alias
Source
TCMBank
Preferred
No
Name
oxan-2-ylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Argy Wormwood Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Zinc00395662
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ZINC00395662
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-Hydroxymethyloxane
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-oxan-2-ylmethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(Tetrahydro-2H-pyran-2-yl)methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-2-methanol, tetrahydro-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
51450-44-3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80426209
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD22681529
Role
alias
Source
itcmdb_public
Preferred
No
Name
ROTONRWJLXYJBD-LURJTMIESA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1691224
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methanol Tetrahydropyran(2R)-tetrahydro-2H-pyran-2-ylmethanol(R)-Tetrahydro-2H-pyran-2-methanol(Tetrahydro-2H-pyran-2-yl)methanol(oxan-2-yl)methanol100-72-12-Hydroxymethyltetrahydropyran2H-Pyran-2-methanol, tetrahydro-2H-Pyran-2-methanol,tetrahydro-,(2R)-70766-06-2A800264AC1OEJOJAJ-46051AKOS026675703Pyran-2-methanol, tetrahydro-ROTONRWJLXYJBD-ZCFIWIBFSA-NSCHEMBL1691283TS-01604Tetrahydropyran-2-carbinolUNII-JR71SUM5E9 component ROTONRWJLXYJBD-ZCFIWIBFSA-NZINC3860774[(2R)-2-oxanyl]methanol[(2R)-oxan-2-yl]methanoloxan-2-ylmethanol艾叶AI YEArgy Wormwood LeafZinc00395662(2S)-2-Hydroxymethyloxane(2S)-oxan-2-ylmethanol(S)-(Tetrahydro-2H-pyran-2-yl)methanol2H-Pyran-2-methanol, tetrahydro-, (S)-51450-44-3DTXSID80426209MFCD22681529ROTONRWJLXYJBD-LURJTMIESA-NSCHEMBL1691224
Cross References
Trusted external identifiers retained for this final record.
Cas
100-72-1
Herb
HBIN005869HBIN046091HBIN048924
Npass
NPC214884NPC227037
Tcmid
1381536546
Tcmsp
MOL005722
Sym Map
SMIT16473SMIT27096SMIT07442
Tcm Id
21402
Pub Chem
705798275246950811
Tcmbank
TCMBANKIN028377TCMBANKIN030658TCMBANKIN051976TCMBANKIN003219
Etcm Ingredient
2-Methanol tetrahydropyranZINC00395662
Itcmdb Generated
ITX-INGREDIENT-ADAB826F8744ITX-INGREDIENT-E801B4F3251BITX-INGREDIENT-5C5752A7D9CFITX-INGREDIENT-A7A31C0A97C1
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.15563
Jx
2.02869
Jy
2.15642
Bic
0.71854
Cic
0.84436
Phi
2.30365
Sic
0.71854
Log D
0.457
Sc 0
8
Sc 1
8
Sc 2
9
Type
Other ingredients
Alog P
0.457
Chi 0
5.81999
Chi 1
3.93185
Chi 2
2.91228
In Ch I
InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2
Mol Wt
116.16
Pmi X
14.9051
Energy
0.68
Sc 3 C
1
Sc 3 P
10
Smiles
C1CCOC(C1)CO
Zagreb
34
Chi 3 C
0.20412
Chi 3 P
2.30209
Chi V 0
4.96834
Chi V 1
3.1571
Chi V 2
2.17115
Kappa 1
6.125
Kappa 2
3.11111
Kappa 3
1.79999
Mol Log P
0.5478000000000001
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
31.116
Chi 3 Ch
0
Dipole X
0.60021
Dipole Y
-0.99214
Dipole Z
0.15954
Iac Mean
1.29546
In Ch Ikey
ROTONRWJLXYJBD-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
艾叶
Admet Bbb
-0.484
Chi V 3 C
0.11785
Chi V 3 P
1.47762
Es Sum D O
0
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
1
Hbd Count
1
Iac Total
25.9092
Jurs Rasa
0.73818
Jurs Rncg
0.4515
Jurs Rncs
23.2209
Jurs Rpcg
0.4089
Jurs Rpcs
4.24676
Jurs Rpsa
0.26181
Jurs Sasa
259.461
Jurs Tasa
191.53
Jurs Tpsa
67.9307
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
33.8001
Shadow Xz
24.9914
Shadow Yz
17.989
Shadow Nu
2.09704
Tcm Name2
AI YE
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5341.mol2
Reference
1280
Chi V 3 Ch
0
Dipole Mag
1.17048
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
8.566
Es Sum Ss O
5.177
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.04626
Kappa 2 Am
3.04803
Kappa 3 Am
1.7522
Num Hdonors
1
Num Chains
1
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-87.4943
Jurs Dpsa 3
35.3153
Jurs Fnsa 1
0.6686
Jurs Fnsa 2
-0.5829
Jurs Fnsa 3
-0.11608
Jurs Fpsa 1
0.33139
Jurs Fpsa 2
0.0653
Jurs Fpsa 3
0.02003
Jurs Pnsa 1
173.478
Jurs Pnsa 2
-151.238
Jurs Pnsa 3
-30.1157
Jurs Ppsa 1
85.9833
Jurs Ppsa 3
5.19955
Jurs Wnsa 1
45.0107
Jurs Wnsa 2
-39.2403
Jurs Wnsa 3
-7.81386
Jurs Wpsa 1
22.3093
Jurs Wpsa 3
1.34908
Num Pi Bonds
0
Tcm Name En
Argy Wormwood Leaf
Admet Psa 2 D
29.745
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
4.447
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.142
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
0.457
Admet Ext Ppb
-4.58122
Drug Likeness
0.542
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
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.28323
Shadow Xyfrac
0.65898
Shadow Xzfrac
0.75833
Shadow Yzfrac
0.73548
Strain Energy
1.27
Es Count Ss Ch2
5
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
116.084
Molecular Sasa
294.953
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.31321
Shadow Ylength
6.16981
Shadow Zlength
3.96425
Admet Bbb Level
2
Isomeric Smiles
C1CCOC(C1)CO
Molecular Savol
253.512
Molecule Weight
116.18
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.35954
Admet Solubility
-0.405
Canonical Smiles
C1CCOC(C1)CO
Herb Alias Names
TETRAHYDROPYRAN-2-METHANOL100-72-1oxan-2-ylmethanol(oxan-2-yl)methanol2H-Pyran-2-methanol, tetrahydro-2-Hydroxymethyltetrahydropyran(Tetrahydro-2H-pyran-2-yl)methanol2-(Hydroxymethyl)tetrahydropyranPyran-2-methanol, tetrahydro-Tetrahydropyran-2-carbinol
Minimized Energy
-0.59
Molecular Weight
116.080
Molecular Volume
104.61
Molecular Weight
116.16 g/mol
Num Macro Chains
0
Molecular Formula
C6H12O2
Molecular Formula
C6H12O2
Molecular Formula
C6H12O2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
58.1836
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.567
Admet Ext Hepatotoxic
-6.48757
Admet Unknown Alog P98
0
Molecular Surface Area
131.24
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
2
Molecular Polar Surface Area
29.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.197
Admet Ext Ppb Applicability#Md
9.58773
Fda Maximum Daily Dose (Fdamdd)
0.179
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1324
Admet Ext Ppb Applicability#Mdpvalue
0.970047
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
6.42722
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.096088
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999744
Quantitative Estimate Of Drug Likeness（Qed）
0.542