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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35251
- Core Entity Id
- 42367
- Source Entity Count
- 1
- Preferred Name
- Thymonin
- Name En
- Pubchem Id
- 442662
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O
- Molecular Formula
- C18H16O8
- Molecular Weight
- 360.3180
- Inchikey
- BAIRXMVFPKLWSE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O
- Cas Id
- 76844-67-2
- Ob Score
- 1.9708
- Mol Logp
- 2.6026
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6080
- Polar Surface Area
- 114.6800
- Molecular Volume
- 280.9100
- Alogp
- 2.3610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thymonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thymonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thymonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thymonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thymonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,6,4'-trihydroxy-7,8,3'-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,4'-trihydroxy-7,8,3'-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,4'-trihydroxy-7,8,3'-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7,8-dimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7,8-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-dihydroxy-2-7,8-dimethoxy-4h-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
76844-67-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
76844-67-2
Role
alias
Source
TCMBank
Preferred
No
Name
76844-67-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D6E
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50412267
Role
alias
Source
TCMBank
Preferred
No
Name
C10191
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9582
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9582
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9582
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL478416
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL478416
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL478416
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90331895
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111474
Role
alias
Source
TCMBank
Preferred
No
Name
Majoranin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Majoranin
Role
alias
Source
HERB_v2
Preferred
No
Name
Majoranin
Role
alias
Source
TCMBank
Preferred
No
Name
Mucroflavone B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mucroflavone B
Role
alias
Source
TCMBank
Preferred
No
Name
Mucroflavone B
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20530430
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20530430
Role
alias
Source
HERB_v2
Preferred
No
Name
thymonin
Role
alias
Source
TCMBank
Preferred
No
Name
麝香草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE XIANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thyme
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,6,4'-trihydroxy-7,8,3'-trimethoxyflavone5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7,8-dimethoxy-chromen-4-one5,6-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7,8-dimethoxy-chromone5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4-chromenone5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-one5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-chromen-4-one5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxychromen-4-one5,6-dihydroxy-2-7,8-dimethoxy-4h-1-benzopyran-4-one76844-67-2AC1L9D6EBDBM50412267C10191CHEBI:9582CHEMBL478416DTXSID90331895LMPK12111474MajoraninMucroflavone BSCHEMBL20530430麝香草SHE XIANG CAOThyme
Cross References
Trusted external identifiers retained for this final record.
Cas
76844-67-2
Herb
HBIN046393
Npass
NPC128863
Tcmid
21346
Tcmsp
MOL004646
Sym Map
SMIT06531SMIT17941
Pub Chem
442662
Tcmbank
TCMBANKIN027269TCMBANKIN054730
Etcm Ingredient
Thymonin
Itcmdb Generated
ITX-INGREDIENT-BA40DDAAB57CITX-INGREDIENT-A4A86B6726A0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.81507
Jx
2.07017
Jy
2.20913
Bic
0.73793
Cic
0.88536
Phi
4.98563
Sic
0.81164
Log D
2.006
Sc 0
26
Sc 1
28
Sc 2
41
Alog P
2.361
Chi 0
19.0077
Chi 1
12.4215
Chi 2
11.0312
In Ch I
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)15(22)17(24-2)18(25-3)16(13)26-11/h4-7,19,21-22H,1-3H3
Mol Wt
360.318
Pmi X
191.402
Cas Id
76844-67-2
Energy
62.91
Sc 3 C
11
Sc 3 P
59
Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O
Zagreb
138
Chi 3 C
1.87566
Chi 3 P
10.1495
Chi V 0
14.1923
Chi V 1
7.43569
Chi V 2
5.32936
Kappa 1
20.727
Kappa 2
8.56632
Kappa 3
3.8058
Mol Log P
2.602600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.518
Chi 3 Ch
0
Dipole X
-0.71068
Dipole Y
-3.95148
Dipole Z
0.12984
Iac Mean
1.50996
In Ch Ikey
BAIRXMVFPKLWSE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
1.9708428681.9708431.971
Suppress
1
Tcm Name
麝香草
Chi V 3 C
0.65205
Chi V 3 P
3.90879
Es Sum D O
12.526
Es Sum T N
0
E Adj Equ
378.974
E Adj Mag
521.319
Hba Count
5
Hbd Count
3
Iac Total
63.4187
Jurs Rasa
0.62775
Jurs Rncg
0.12799
Jurs Rncs
6.03422
Jurs Rpcg
0.13839
Jurs Rpcs
1.03619
Jurs Rpsa
0.37224
Jurs Sasa
539.412
Jurs Tasa
338.62
Jurs Tpsa
200.792
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
100.146
Shadow Xz
44.5698
Shadow Yz
30.2933
Shadow Nu
4.00028
Tcm Name2
SHE XIANG CAO
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/8425.mol2
Reference
658, 1771, 1772, 1773, 1774
Chi V 3 Ch
0
Dipole Mag
4.01697
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
29.9
Es Sum Ss O
21.053
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.3637
Kappa 2 Am
7.05882
Kappa 3 Am
2.99062
Num Hdonors
3
Num Chains
8
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
4.416
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.242
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.151
Es Sum Dss C
-0.451
Es Sum S Ch3
3.975
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
3.05622
Jurs Dpsa 3
87.8068
Jurs Fnsa 1
0.49716
Jurs Fnsa 2
-1.39132
Jurs Fnsa 3
-0.1314
Jurs Fpsa 1
0.50283
Jurs Fpsa 2
0.70302
Jurs Fpsa 3
0.03139
Jurs Pnsa 1
268.178
Jurs Pnsa 2
-750.493
Jurs Pnsa 3
-70.8737
Jurs Ppsa 1
271.234
Jurs Ppsa 3
16.9331
Jurs Wnsa 1
144.658
Jurs Wnsa 2
-404.825
Jurs Wnsa 3
-38.2301
Jurs Wpsa 1
146.307
Jurs Wpsa 3
9.13392
Num Pi Bonds
0
Tcm Name En
Thyme
Admet Psa 2 D
115.467
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
3
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
3
Admet Alog P98
2.361
Admet Ext Ppb
2.08816
Drug Likeness
0.608
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
8
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.22415
Shadow Xyfrac
0.6541
Shadow Xzfrac
0.8021
Shadow Yzfrac
0.79149
Strain Energy
35.04
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
360.085
Molecular Sasa
541.968
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9091
Shadow Ylength
10.2692
Shadow Zlength
3.72699
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O
Molecular Savol
481.217
Molecule Weight
360.34
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.5062
Admet Solubility
-3.635
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O
Herb Alias Names
Mucroflavone B76844-67-2Majoranin5,6,4'-trihydroxy-7,8,3'-trimethoxyflavoneCHEBI:9582CHEMBL4784165,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxychromen-4-one5,6-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7,8-dimethoxy-4H-1-benzopyran-4-oneSCHEMBL20530430
Minimized Energy
27.87
Molecular Weight
360.080
Molecular Volume
280.91
Molecular Weight
360.31
Num Macro Chains
0
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6531.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
174.118
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.318
Admet Ext Hepatotoxic
-1.63737
Admet Unknown Alog P98
0
Molecular Surface Area
352.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
114.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.321
Admet Ext Ppb Applicability#Md
11.4554
Fda Maximum Daily Dose (Fdamdd)
0.101
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3703
Admet Ext Ppb Applicability#Mdpvalue
0.266624
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
9.51252
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01087
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.226841
Quantitative Estimate Of Drug Likeness（Qed）
0.608