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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46695
- Core Entity Id
- 89706
- Source Entity Count
- 1
- Preferred Name
- orotinin-5-methyl ether
- Name En
- Pubchem Id
- 162971614
- Smiles Canonical
- CC(C)=CCc1c2c(c(CO)c3c1O[C@H](c1c(O)cccc1O)CC3=O)C=CC(C)(C)O2
- Molecular Formula
- C26H28O6
- Molecular Weight
- 436.4970
- Inchikey
- DETUPEBINBOYIC-NRFANRHFSA-N
- Inchi
- InChI=1S/C26H28O6/c1-14(2)8-9-16-24-15(10-11-26(3,4)32-24)17(13-27)22-20(30)12-21(31-25(16)22)23-18(28)6-5-7-19(23)29/h5-8,10-11,21,27-29H,9,12-13H2,1-4H3/t21-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.6550
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 96.2200
- Molecular Volume
- 359.4600
- Alogp
- 4.6550
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
orotinin-5-methyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
orotinin-5-methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN022653
Etcm Ingredient
orotinin-5-methyl ether
Itcmdb Generated
ITX-INGREDIENT-3D9EFACD7731ITX-INGREDIENT-FF6F60AAAE37
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.86672
Jx
1.91043
Jy
1.98348
Bic
0.70826
Cic
1.13327
Phi
5.9186
Sic
0.77334
Log D
4.655
Sc 0
32
Sc 1
35
Sc 2
53
Alog P
4.655
Chi 0
23.2064
Chi 1
15.125
Chi 2
14.8547
Pmi X
391.775
Energy
65.12
Sc 3 C
16
Sc 3 P
72
Smiles
C1([H])=C([H])c2c(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[C@]([H])(c3c(O[H])c([H])c([H])c([H])c3O[H])C([H])([H])C4=O)c4c2C([H])([H])O[H])OC1(C([H])([H])[H])C([H])([H])[H]
Zagreb
176
37 Flag
37
Chi 3 C
3.39176
Chi 3 P
11.7639
Chi V 0
18.7292
Chi V 1
10.6748
Chi V 2
9.03032
C Count
26
Kappa 1
25.1037
Kappa 2
9.93236
Kappa 3
5.03472
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
124.186
Chi 3 Ch
0
Dipole X
0.63735
Dipole Y
-2.42856
Dipole Z
0.66272
Iac Mean
1.3681
Is Chiral
0
Tcm Name
败酱草
Chi V 3 C
1.78745
Chi V 3 P
5.8276
Es Sum D O
13.34
Es Sum T N
0
E Adj Equ
520.358
E Adj Mag
713.16
Hba Count
3
Hbd Count
3
Iac Total
82.0863
Jurs Rasa
0.79121
Jurs Rncg
0.14942
Jurs Rncs
5.41135
Jurs Rpcg
0.1795
Jurs Rpcs
1.08386
Jurs Rpsa
0.20878
Jurs Sasa
614.795
Jurs Tasa
486.434
Jurs Tpsa
128.361
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
118.337
Shadow Xz
55.5855
Shadow Yz
45.2636
Shadow Nu
2.62915
Tcm Name2
白花败酱
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/败酱草/白花败酱/structure/orotinin-5-methyl ether.mol2
Chi V 3 Ch
0
Dipole Mag
2.59678
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
30.888
Es Sum Ss O
12.602
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.5792
Kappa 2 Am
8.38804
Kappa 3 Am
4.11177
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.421
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.991
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.824
Es Sum Dss C
0.878
Es Sum S Ch3
7.842
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-400.32
Jurs Dpsa 3
68.2868
Jurs Fnsa 1
0.82557
Jurs Fnsa 2
-2.16369
Jurs Fnsa 3
-0.09933
Jurs Fpsa 1
0.17442
Jurs Fpsa 2
0.16362
Jurs Fpsa 3
0.01174
Jurs Pnsa 1
507.557
Jurs Pnsa 2
-1330.23
Jurs Pnsa 3
-61.0674
Jurs Ppsa 1
107.238
Jurs Ppsa 3
7.21941
Jurs Wnsa 1
312.044
Jurs Wnsa 2
-817.816
Jurs Wnsa 3
-37.5439
Jurs Wpsa 1
65.9291
Jurs Wpsa 3
4.43845
Num Pi Bonds
0
Tcm Name En
Herba Patriniae
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
97.607
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.056
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.863
Es Sum Sss Nh
0
Es Sum Ssss C
-0.568
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
4.655
Admet Ext Ppb
5.56672
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
3
Es Count Dss C
2
Es Count S Ch3
4
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
28
Num Ring Bonds
22
Organic Count
32
Rad Of Gyration
3.65461
Shadow Xyfrac
0.60019
Shadow Xzfrac
0.61774
Shadow Yzfrac
0.60358
Strain Energy
47.81
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
436.189
Molecular Sasa
654.936
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.381
Shadow Ylength
12.8186
Shadow Zlength
5.85014
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
574.973
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.46246
Admet Solubility
-5.432
Minimized Energy
17.31
Molecular Weight
436.190
Molecular Volume
359.46
Molecular Weight
436.497
Num Macro Chains
0
Molecular Formula
C26H28O6
Molecular Formula
C26H28O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-5.209
Admet Ext Hepatotoxic
-2.68833
Admet Unknown Alog P98
0
Molecular Surface Area
448.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
96.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.247
Admet Ext Ppb Applicability#Md
13.3652
Fda Maximum Daily Dose (Fdamdd)
0.931
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.0959
Admet Ext Ppb Applicability#Mdpvalue
0.001491
Molecular Fractional Polar Surface Area
0.214
Admet Ext Hepatotoxic Applicability#Md
13.6932
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.585