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Herb: 3Ingredient: 1Target: 6Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26270
- Core Entity Id
- 32390
- Source Entity Count
- 1
- Preferred Name
- Methyl haematommate
- Name En
- Pubchem Id
- 591773
- Smiles Canonical
- CC1=CC(=C(C(=C1C(=O)OC)O)C=O)O
- Molecular Formula
- C10H10O5
- Molecular Weight
- 210.1850
- Inchikey
- PXFMUVDLJWXOQM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3
- Isomeric Smiles
- CC1=CC(=C(C(=C1C(=O)OC)O)C=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0053
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5620
- Polar Surface Area
- 75.9900
- Molecular Volume
- 168.4100
- Alogp
- 1.6710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl haematommate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl haematommate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl haematommate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
34874-90-3
Role
alias
Source
HERB_v2
Preferred
No
Name
34874-90-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3-formyl-2,4-dihydroxy-6-methyl-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoic acid, 3-formyl-2,4-dihydroxy-6-methyl-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470649
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL470649
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60343723
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60343723
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL haematommic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL haematommic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-formyl-2,4-dihydroxy-6-methylbenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl Beta-Orcinol Carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl Beta-Orcinol Carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl haematomate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl haematomate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl hematommate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl hematommate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl Beta-Orcinol Caroxylate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl beta-orcinol caroxylate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
methyl beta-orcinol caroxylate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金腰带;红雪茶;红石耳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIN YAO DAI;JIN SI SHUA;HONG SHI ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GoIdon-beIt* ;GoId-wire Brush* ;Red-rock-ears
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
34874-90-3Benzoic acid, 3-formyl-2,4-dihydroxy-6-methyl-, methyl esterCHEMBL470649DTXSID60343723METHYL haematommic acidMethyl 3-formyl-2,4-dihydroxy-6-methylbenzoateMethyl Beta-Orcinol CarboxylateMethyl haematomateMethyl hematommateMethyl Beta-Orcinol Caroxylate金腰带;红雪茶;红石耳JIN YAO DAI;JIN SI SHUA;HONG SHI ERGoIdon-beIt* ;GoId-wire Brush* ;Red-rock-ears
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035249HBIN035114
Npass
NPC99441
Tcmid
146292548733342
Sym Map
SMIT25368
Pub Chem
591773
Tcmbank
TCMBANKIN022245TCMBANKIN056630TCMBANKIN059832
Etcm Ingredient
Methyl beta-orcinol caroxylate
Itcmdb Generated
ITX-INGREDIENT-1C12761BDF45ITX-INGREDIENT-D015994F4A90ITX-INGREDIENT-DF53714BEA8D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.18989
Jx
3.29682
Jy
3.52404
Bic
0.75093
Cic
0.71699
Phi
3.5405
Sic
0.81648
Log D
1.617
Sc 0
15
Sc 1
15
Sc 2
21
Type
Other ingredients
Alog P
1.671
Chi 0
11.5854
Chi 1
7.02327
Chi 2
6.06243
In Ch I
InChI=1S/C10H10O5/c1-5-3-7(12)6(4-11)9(13)8(5)10(14)15-2/h3-4,12-13H,1-2H3
Mol Wt
210.185
Pmi X
89.2472
Energy
15.92
Sc 3 C
6
Sc 3 P
28
Smiles
CC1=CC(=C(C(=C1C(=O)OC)O)C=O)O
Zagreb
72
Chi 3 C
1.13408
Chi 3 P
5.37829
Chi V 0
8.69652
Chi V 1
4.20343
Chi V 2
2.93814
Kappa 1
13.0667
Kappa 2
5.36507
Kappa 3
2.57142
Mol Log P
1.00532
Sc 3 Ch
0
Version
v2
Alog P Mr
52.478
Chi 3 Ch
0
Dipole X
-2.45447
Dipole Y
-1.27579
Dipole Z
0.00074
Iac Mean
1.50124
In Ch Ikey
PXFMUVDLJWXOQM-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
金腰带;红雪茶;红石耳
Admet Bbb
-0.853
Chi V 3 C
0.40854
Chi V 3 P
2.09986
Es Sum D O
11.333
Es Sum T N
0
E Adj Equ
156.25
E Adj Mag
226.477
Hba Count
3
Hbd Count
2
Iac Total
40.5335
Jurs Rasa
0.63624
Jurs Rncg
0.21467
Jurs Rncs
9.84486
Jurs Rpcg
0.38737
Jurs Rpcs
3.55534
Jurs Rpsa
0.36375
Jurs Sasa
366.326
Jurs Tasa
233.073
Jurs Tpsa
133.253
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
60.6913
Shadow Xz
30.1389
Shadow Yz
25.7202
Shadow Nu
3.22618
Tcm Name2
JIN YAO DAI;JIN SI SHUA;HONG SHI ER
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/5794.mol2
Reference
660, 1503
Chi V 3 Ch
0
Dipole Mag
2.76622
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
19.049
Es Sum Ss O
9.357
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8028
Kappa 2 Am
4.49956
Kappa 3 Am
2.0513
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.251
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.288
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.716
Es Sum S Ch3
4.009
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-25.7741
Jurs Dpsa 3
54.1924
Jurs Fnsa 1
0.53517
Jurs Fnsa 2
-0.89849
Jurs Fnsa 3
-0.1181
Jurs Fpsa 1
0.46482
Jurs Fpsa 2
0.3573
Jurs Fpsa 3
0.02983
Jurs Pnsa 1
196.05
Jurs Pnsa 2
-329.139
Jurs Pnsa 3
-43.2627
Jurs Ppsa 1
170.276
Jurs Ppsa 3
10.9297
Jurs Wnsa 1
71.8182
Jurs Wnsa 2
-120.572
Jurs Wnsa 3
-15.8483
Jurs Wpsa 1
62.3765
Jurs Wpsa 3
4.00383
Num Pi Bonds
0
Tcm Name En
GoIdon-beIt* ;GoId-wire Brush* ;Red-rock-ears
Admet Psa 2 D
76.791
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
2
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
5
Num H Donors
2
Admet Alog P98
1.671
Admet Ext Ppb
-2.89835
Drug Likeness
0.562
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.0326
Shadow Xyfrac
0.5875
Shadow Xzfrac
0.80808
Shadow Yzfrac
0.80324
Strain Energy
17.94
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
212.068
Molecular Sasa
384.162
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9693
Shadow Ylength
9.41754
Shadow Zlength
3.40009
Admet Bbb Level
3
Isomeric Smiles
CC1=CC(=C(C(=C1C(=O)OC)O)C=O)O
Molecular Savol
338.202
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.54106
Admet Solubility
-1.874
Canonical Smiles
CC1=CC(=C(C(=C1C(=O)OC)O)C=O)O
Herb Alias Names
Methyl hematommate34874-90-3Methyl 3-formyl-2,4-dihydroxy-6-methylbenzoateMethyl Beta-Orcinol CarboxylateCHEMBL470649Benzoic acid, 3-formyl-2,4-dihydroxy-6-methyl-, methyl esterDTXSID60343723Methyl haematomateMETHYL haematommic acid
Minimized Energy
-2.02
Molecular Weight
212.070
Molecular Volume
168.41
Molecular Weight
210.18 g/mol
Num Macro Chains
0
Molecular Formula
C10H12O5
Molecular Formula
C10H10O5
Molecular Formula
C10H10O5
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.297
Admet Ext Hepatotoxic
-1.84408
Admet Unknown Alog P98
0
Molecular Surface Area
231.2
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
5
Molecular Polar Surface Area
75.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.329
Admet Ext Ppb Applicability#Md
11.137
Fda Maximum Daily Dose (Fdamdd)
0.159
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7656
Admet Ext Ppb Applicability#Mdpvalue
0.416069
Molecular Fractional Polar Surface Area
0.328
Admet Ext Hepatotoxic Applicability#Md
10.506
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000047
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.026423
Quantitative Estimate Of Drug Likeness（Qed）
0.720