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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 53423
- Core Entity Id
- 96434
- Source Entity Count
- 1
- Preferred Name
- Matsutake Alcohol
- Name En
- Pubchem Id
- 6992244
- Smiles Canonical
- C=C[C@H](O)CCCCC
- Molecular Formula
- C8H16O
- Molecular Weight
- 128.2120
- Inchikey
- VSMOENVRRABVKN-QMMMGPOBSA-N
- Inchi
- InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h4,8-9H,2-3,5-7H2,1H3/t8-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.5280
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 20.2300
- Molecular Volume
- 128.9600
- Alogp
- 2.5280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Matsutake Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Matsutake alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Matsutake alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
昆布;松蕈;双孢蘑菇;香蕈;蛇苔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUN BU;SONG XUN;SHUANG BAO MO GU;XIANG XUN;SHE TAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kelp Thallus;Pine Mushroom;Bispore Mushroom*;Champignon;Conicum ConocephaIus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
morillol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
昆布;松蕈;双孢蘑菇;香蕈;蛇苔KUN BU;SONG XUN;SHUANG BAO MO GU;XIANG XUN;SHE TAIKelp Thallus;Pine Mushroom;Bispore Mushroom*;Champignon;Conicum ConocephaIus*morillol青蒿Artemisia annua2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN050905TCMBANKIN018713
Etcm Ingredient
Matsutake alcoholmorillol
Itcmdb Generated
ITX-INGREDIENT-38B33BACBE10ITX-INGREDIENT-8F56C64492F6ITX-INGREDIENT-2707B593C419ITX-INGREDIENT-AF408B0123A0
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.9477
Jx
2.91866
Jy
2.97828
Bic
0.92989
Cic
0.22222
Phi
5.63554
Sic
0.92989
Log D
2.528
Sc 0
9
Sc 1
8
Sc 2
8
Type
Other ingredients
Alog P
2.528
Chi 0
7.11288
Chi 1
4.30806
Chi 2
3.0092
Pmi X
9.11015
Energy
0.92
Sc 3 C
1
Sc 3 P
7
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(C([H])=C([H])[H])O[H]
Zagreb
32
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
1.9974
Chi V 0
6.13744
Chi V 1
3.61513
Chi V 2
2.29883
C Count
8
Kappa 1
9
Kappa 2
6.125
Kappa 3
5.87755
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.169
Chi 3 Ch
0
Dipole X
0.57546
Dipole Y
-0.18775
Dipole Z
-0.30732
Iac Mean
1.12385
Is Chiral
0
Suppress
0
Tcm Name
昆布;松蕈;双孢蘑菇;香蕈;蛇苔
Admet Bbb
0.298
Chi V 3 C
0.1054
Chi V 3 P
1.37551
Es Sum D O
0
Es Sum T N
0
E Adj Equ
51.9218
E Adj Mag
64
Hba Count
0
Hbd Count
1
Iac Total
28.0964
Jurs Rasa
0.87305
Jurs Rncg
0.48515
Jurs Rncs
19.3373
Jurs Rpcg
1
Jurs Rpcs
11.8348
Jurs Rpsa
0.12694
Jurs Sasa
313.991
Jurs Tasa
274.132
Jurs Tpsa
39.8584
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
42.7724
Shadow Xz
36.7431
Shadow Yz
14.6616
Shadow Nu
3.13557
Tcm Name2
KUN BU;SONG XUN;SHUANG BAO MO GU;XIANG XUN;SHE TAI
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/5237.mol2
Reference
660, 1252, 1490, 1491, 1492, 6.60125214901491E+018
Chi V 3 Ch
0
Dipole Mag
0.67885
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
8.966
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.7
Kappa 2 Am
5.82986
Kappa 3 Am
5.57302
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
3.489
Es Sum Dds N
0
Es Sum Ds Ch
1.592
Es Sum Dss C
0
Es Sum S Ch3
2.153
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-290.321
Jurs Dpsa 3
33.7007
Jurs Fnsa 1
0.9623
Jurs Fnsa 2
-0.7716
Jurs Fnsa 3
-0.10463
Jurs Fpsa 1
0.03769
Jurs Fpsa 2
0.0027
Jurs Fpsa 3
0.0027
Jurs Pnsa 1
302.156
Jurs Pnsa 2
-242.272
Jurs Pnsa 3
-32.8504
Jurs Ppsa 1
11.8348
Jurs Ppsa 3
0.85029
Jurs Wnsa 1
94.8741
Jurs Wnsa 2
-76.0712
Jurs Wnsa 3
-10.3147
Jurs Wpsa 1
3.71601
Jurs Wpsa 3
0.26698
Num Pi Bonds
0
Tcm Name En
Kelp Thallus;Pine Mushroom;Bispore Mushroom*;Champignon;Conicum ConocephaIus*
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
20.815
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.412
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.282
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.528
Admet Ext Ppb
0.556081
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
1
Es Count Dds N
0
Es Count Ds Ch
1
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 Fragments
1
Num Hydrogens
16
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.86974
Shadow Xyfrac
0.65816
Shadow Xzfrac
0.7836
Shadow Yzfrac
0.7074
Strain Energy
0.88
Es Count Ss Ch2
4
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
128.12
Molecular Sasa
334.502
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1254
Shadow Ylength
5.35957
Shadow Zlength
3.86705
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
1
Molecular Savol
287.092
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.76489
Admet Solubility
-1.663
Minimized Energy
0.04
Molecular Weight
128.120
Molecular Volume
128.96
Molecular Weight
128.212
Num Macro Chains
0
Molecular Formula
C8H16O
Molecular Formula
C8H16O
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.216
Admet Ext Hepatotoxic
-6.11912
Admet Unknown Alog P98
0
Molecular Surface Area
170.24
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
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.155
Admet Ext Ppb Applicability#Md
10.6533
Fda Maximum Daily Dose (Fdamdd)
0.423
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6814
Admet Ext Ppb Applicability#Mdpvalue
0.66441
Molecular Fractional Polar Surface Area
0.118
Admet Ext Hepatotoxic Applicability#Md
8.60053
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.039283
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.65788
Quantitative Estimate Of Drug Likeness（Qed）
0.444