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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4687
- Core Entity Id
- 8400
- Source Entity Count
- 1
- Preferred Name
- 3-methyl betuletol
- Name En
- Pubchem Id
- 5319515
- Smiles Canonical
- COC1=C(O)Cc2oc(-c3ccc(OC)cc3)c(OC)c(=O)c2[C@H]1O
- Molecular Formula
- C18H18O7
- Molecular Weight
- 346.3350
- Inchikey
- QQLSQGGLMCHYTK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H18O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-7,14,19-20H,8H2,1-3H3
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)CC(=C(C3O)OC)O)OC
- Cas Id
- Ob Score
- 22.1950
- Mol Logp
- 2.3295
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8760
- Polar Surface Area
- 94.4500
- Molecular Volume
- 273.0200
- Alogp
- 0.2700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methyl Betuletol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Methyl Betuletol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methyl betuletol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Methyl betuletol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methyl betuletol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methyl betuletol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
岳桦;月桦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUE HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ermans Birch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-methyl betuletol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
岳桦;月桦YUE HUAErmans Birch
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008907
Npass
NPC66439
Tcmid
14150
Tcmsp
MOL008949
Sym Map
SMIT10149
Pub Chem
5319515
Tcmbank
TCMBANKIN020262TCMBANKIN052111
Etcm Ingredient
3-Methyl betuletol
Itcmdb Generated
ITX-INGREDIENT-FBEA183BC58CITX-INGREDIENT-FFD8DE07DE21
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.78346
Jx
1.93158
Jy
2.05487
Bic
0.74368
Cic
0.86039
Phi
4.957
Sic
0.81472
Log D
0.27
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
0.27
Chi 0
18.1375
Chi 1
12.0108
Chi 2
10.5015
In Ch I
InChI=1S/C18H18O7/c1-22-10-6-4-9(5-7-10)16-18(24-3)15(21)13-12(25-16)8-11(19)17(23-2)14(13)20/h4-7,14,19-20H,8H2,1-3H3
Mol Wt
346.335
Pmi X
160.726
Energy
49.68
Sc 3 C
10
Sc 3 P
56
Smiles
C1(O[H])=C(OC([H])([H])[H])[C@]([H])(O[H])C2=C(OC(c3c([H])c([H])c(OC([H])([H])[H])c([H])c3[H])=C(OC([H])([H])[H])C2=O)C1([H])[H]COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)CC(=C(C3O)OC)O)OC
Zagreb
132
Chi 3 C
1.67741
Chi 3 P
9.65663
Chi V 0
14.0295
Chi V 1
7.53711
Chi V 2
5.45329
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.70408
Mol Log P
2.329499999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
92.33
Chi 3 Ch
0
Dipole X
-1.01967
Dipole Y
-0.80746
Dipole Z
1.22192
Iac Mean
1.47815
In Ch Ikey
QQLSQGGLMCHYTK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.19522.195247922.195248
Suppress
0
Tcm Name
岳桦;月桦
Admet Bbb
-1.568
Chi V 3 C
0.65133
Chi V 3 P
4.0932
Es Sum D O
12.81
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
5
Hbd Count
2
Iac Total
63.5606
Jurs Rasa
0.68061
Jurs Rncg
0.14994
Jurs Rncs
4.24141
Jurs Rpcg
0.17991
Jurs Rpcs
1.08636
Jurs Rpsa
0.31938
Jurs Sasa
524.134
Jurs Tasa
356.734
Jurs Tpsa
167.4
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
95.6403
Shadow Xz
53.4218
Shadow Yz
30.9152
Shadow Nu
3.66427
Tcm Name2
YUE HUA
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/5503.mol2
Reference
1507
Chi V 3 Ch
0
Dipole Mag
1.78459
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
20.365
Es Sum Ss O
21.153
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6853
Kappa 2 Am
7.00724
Kappa 3 Am
2.97543
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.898
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.261
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.402
Es Sum S Ch3
4.216
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
24.6131
Jurs Dpsa 3
74.9495
Jurs Fnsa 1
0.47652
Jurs Fnsa 2
-1.21145
Jurs Fnsa 3
-0.1127
Jurs Fpsa 1
0.52347
Jurs Fpsa 2
0.63866
Jurs Fpsa 3
0.0303
Jurs Pnsa 1
249.761
Jurs Pnsa 2
-634.961
Jurs Pnsa 3
-59.0648
Jurs Ppsa 1
274.374
Jurs Ppsa 3
15.8847
Jurs Wnsa 1
130.908
Jurs Wnsa 2
-332.805
Jurs Wnsa 3
-30.9579
Jurs Wpsa 1
143.809
Jurs Wpsa 3
8.32572
Num Pi Bonds
0
Tcm Name En
Ermans Birch
Admet Psa 2 D
94.652
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.058
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.414
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
2
Admet Alog P98
0.27
Admet Ext Ppb
-3.38391
Drug Likeness
0.876
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
7
Es Count S Ch3
3
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
7
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.4735
Shadow Xyfrac
0.59331
Shadow Xzfrac
0.71765
Shadow Yzfrac
0.70275
Strain Energy
22.55
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
346.105
Molecular Sasa
529.13
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.5157
Shadow Ylength
9.76027
Shadow Zlength
4.50721
Admet Bbb Level
3
Isomeric Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)CC(=C(C3O)OC)O)OC
Molecular Savol
464.204
Molecule Weight
346.36
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.56325
Admet Solubility
-1.649
Canonical Smiles
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)CC(=C(C3O)OC)O)OC
Minimized Energy
27.13
Molecular Weight
346.110
Molecular Volume
273.02
Molecular Weight
346.331346.36
Num Macro Chains
0
Molecular Formula
C18H18O7
Molecular Formula
C18H18O7
Molecular Formula
C18H18O7
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
138.616
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.773
Admet Ext Hepatotoxic
-0.950578
Admet Unknown Alog P98
0
Molecular Surface Area
345.76
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
7
Molecular Polar Surface Area
94.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.261
Admet Ext Ppb Applicability#Md
13.0915
Fda Maximum Daily Dose (Fdamdd)
0.055
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3263
Admet Ext Ppb Applicability#Mdpvalue
0.004083
Molecular Fractional Polar Surface Area
0.273
Admet Ext Hepatotoxic Applicability#Md
12.3683
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.071069
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000034
Quantitative Estimate Of Drug Likeness（Qed）
0.896