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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7715
- Core Entity Id
- 11754
- Source Entity Count
- 1
- Preferred Name
- 6-hydroxytremetone
- Name En
- Pubchem Id
- 186059
- Smiles Canonical
- CC(=C)C1CC2=CC(=C(C=C2O1)O)C(=O)C
- Molecular Formula
- C13H14O3
- Molecular Weight
- 218.2520
- Inchikey
- FHJSLVLVJPGFRY-GFCCVEGCSA-N
- Inchi
- InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m1/s1
- Isomeric Smiles
- CC(=C)[C@H]1CC2=CC(=C(C=C2O1)O)C(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4744
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6120
- Polar Surface Area
- 46.5300
- Molecular Volume
- 179.7300
- Alogp
- 2.4780
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-hydroxytremetone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-hydroxytremetone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-hydroxytremetone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-hydroxytremetone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21491-62-3
Role
alias
Source
HERB_v2
Preferred
No
Name
21491-62-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6906-88-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6906-88-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L4I1S
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L4I1S
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q5GFA
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1Q5GFA
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2202
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2202
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20944093
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20944093
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroeuparin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroeuparin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxytremetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydroxytremetone
Role
alias
Source
HERB_v2
Preferred
No
Name
万寿菊;蜡菊;狭苞橐吾; 碧铃;窄头橐吾;荨麻叶泽兰;皱叶泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tagetes sp. (Asteraceae);Helichrysum sp. (Asteraceae);XIA BAO TUO WU;Helichrysum sp;Senecio sp;ZHAI TOU TUO WU;Senecio sp;Tagetes sp;QIAN MA YE ZE LAN;ZHOU YE ZE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Narrowbract Goldenray ;Narrowhead Goldenray;White Snakeroot;Mist flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
21491-62-36906-88-3AC1L4I1SAC1Q5GFACHEBI:2202DTXSID20944093DihydroeuparinHydroxytremetone万寿菊;蜡菊;狭苞橐吾; 碧铃;窄头橐吾;荨麻叶泽兰;皱叶泽兰Tagetes sp. (Asteraceae);Helichrysum sp. (Asteraceae);XIA BAO TUO WU;Helichrysum sp;Senecio sp;ZHAI TOU TUO WU;Senecio sp;Tagetes sp;QIAN MA YE ZE LAN;ZHOU YE ZE LANNarrowbract Goldenray ;Narrowhead Goldenray;White Snakeroot;Mist flower
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012474
Npass
NPC293670
Tcmid
10774
Pub Chem
186059
Tcmbank
TCMBANKIN014844TCMBANKIN052895
Etcm Ingredient
6-hydroxytremetone
Itcmdb Generated
ITX-INGREDIENT-174E8EE2080BITX-INGREDIENT-40F4259227CE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.20281
Jx
2.338
Jy
2.42594
Bic
0.71821
Cic
0.79718
Phi
2.65708
Sic
0.8007
Log D
1.781
Sc 0
16
Sc 1
17
Sc 2
25
Alog P
2.478
Chi 0
11.8699
Chi 1
7.48607
Chi 2
7.35221
In Ch I
InChI=1S/C13H14O3/c1-7(2)12-5-9-4-10(8(3)14)11(15)6-13(9)16-12/h4,6,12,15H,1,5H2,2-3H3/t12-/m1/s1
Mol Wt
218.252
Pmi X
49.0906
Energy
37.25
Sc 3 C
7
Sc 3 P
32
Smiles
CC(=C)C1CC2=CC(=C(C=C2O1)O)C(=O)C
Zagreb
84
Chi 3 C
1.53845
Chi 3 P
5.65712
Chi V 0
9.40997
Chi V 1
5.17628
Chi V 2
4.19023
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.48828
Mol Log P
2.4744
Sc 3 Ch
0
Alog P Mr
61.042
Chi 3 Ch
0
Dipole X
2.14045
Dipole Y
1.72169
Dipole Z
0.4087
Iac Mean
1.3681
In Ch Ikey
FHJSLVLVJPGFRY-GFCCVEGCSA-N
Is Chiral
0
Tcm Name
万寿菊;蜡菊;狭苞橐吾; 碧铃;窄头橐吾;荨麻叶泽兰;皱叶泽兰
Admet Bbb
-0.133
Chi V 3 C
0.68722
Chi V 3 P
2.78229
Es Sum D O
11.263
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
2
Hbd Count
1
Iac Total
41.0431
Jurs Rasa
0.76526
Jurs Rncg
0.29026
Jurs Rncs
11.8804
Jurs Rpcg
0.34425
Jurs Rpcs
2.7438
Jurs Rpsa
0.23473
Jurs Sasa
390.727
Jurs Tasa
299.009
Jurs Tpsa
91.7171
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
64.2297
Shadow Xz
37.2351
Shadow Yz
22.0955
Shadow Nu
3.02282
Tcm Name2
Tagetes sp. (Asteraceae);Helichrysum sp. (Asteraceae);XIA BAO TUO WU;Helichrysum sp;Senecio sp;ZHAI TOU TUO WU;Senecio sp;Tagetes sp;QIAN MA YE ZE LAN;ZHOU YE ZE LAN
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/4191.mol2
Reference
658, 1521, 4536
Chi V 3 Ch
0
Dipole Mag
2.77719
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
9.646
Es Sum Ss O
5.613
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.0479
Kappa 2 Am
3.84808
Kappa 3 Am
1.94915
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.213
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.935
Es Sum Aas N
0
Es Sum D Ch2
3.845
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.804
Es Sum S Ch3
3.343
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-259.819
Jurs Dpsa 3
43.2168
Jurs Fnsa 1
0.83248
Jurs Fnsa 2
-1.03268
Jurs Fnsa 3
-0.10081
Jurs Fpsa 1
0.16751
Jurs Fpsa 2
0.0788
Jurs Fpsa 3
0.00979
Jurs Pnsa 1
325.273
Jurs Pnsa 2
-403.494
Jurs Pnsa 3
-39.3886
Jurs Ppsa 1
65.4536
Jurs Ppsa 3
3.82822
Jurs Wnsa 1
127.093
Jurs Wnsa 2
-157.656
Jurs Wnsa 3
-15.3902
Jurs Wpsa 1
25.5745
Jurs Wpsa 3
1.49578
Num Pi Bonds
0
Tcm Name En
Narrowbract Goldenray ;Narrowhead Goldenray;White Snakeroot;Mist flower
Admet Psa 2 D
47.046
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
0.713
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.045
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.478
Admet Ext Ppb
-0.644527
Drug Likeness
0.612
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
10
Organic Count
16
Rad Of Gyration
2.39103
Shadow Xyfrac
0.68086
Shadow Xzfrac
0.72864
Shadow Yzfrac
0.70802
Strain Energy
20.35
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
218.094
Molecular Sasa
393.413
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.4286
Shadow Ylength
7.59011
Shadow Zlength
4.11159
Admet Bbb Level
2
Isomeric Smiles
CC(=C)[C@H]1CC2=CC(=C(C=C2O1)O)C(=O)C
Molecular Savol
345.709
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.35434
Admet Solubility
-3.056
Canonical Smiles
CC(=C)C1CC2=CC(=C(C=C2O1)O)C(=O)C
Herb Alias Names
HydroxytremetoneDihydroeuparin21491-62-36906-88-3AC1Q5GFAAC1L4I1S(-)-HydroxytremetoneCHEBI:2202DTXSID20944093
Minimized Energy
16.9
Molecular Weight
218.090
Molecular Volume
179.73
Molecular Weight
218.25 g/mol
Num Macro Chains
0
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.555
Admet Ext Hepatotoxic
-2.55629
Admet Unknown Alog P98
0
Molecular Surface Area
230.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.216
Admet Ext Ppb Applicability#Md
12.5816
Fda Maximum Daily Dose (Fdamdd)
0.701
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.3108
Admet Ext Ppb Applicability#Mdpvalue
0.02116
Molecular Fractional Polar Surface Area
0.202
Admet Ext Hepatotoxic Applicability#Md
13.6966
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000012
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.612