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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47256
- Core Entity Id
- 90267
- Source Entity Count
- 1
- Preferred Name
- takanechromone C
- Name En
- Pubchem Id
- 162892349
- Smiles Canonical
- CC(C)c1cc(=O)c2c(O)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
- Molecular Formula
- C18H22O9
- Molecular Weight
- 382.3620
- Inchikey
- SSCRSMIEYROIGW-LHKMKVQPSA-N
- Inchi
- InChI=1S/C18H22O9/c1-7(2)11-5-10(21)14-9(20)3-8(4-12(14)26-11)25-18-17(24)16(23)15(22)13(6-19)27-18/h3-5,7,13,15-20,22-24H,6H2,1-2H3/t13-,15-,16+,17-,18+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.3310
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 145.9100
- Molecular Volume
- 288.4600
- Alogp
- 0.3310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
takanechromone C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
takanechromone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN024597
Etcm Ingredient
takanechromone C
Itcmdb Generated
ITX-INGREDIENT-49C6F8351164ITX-INGREDIENT-58FE92060969
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00064
Jx
1.7691
Jy
1.89262
Bic
0.78637
Cic
0.75424
Phi
5.74928
Sic
0.84137
Log D
0.313
Sc 0
27
Sc 1
29
Sc 2
43
Alog P
0.331
Chi 0
19.8779
Chi 1
12.7225
Chi 2
12.0821
Pmi X
176.977
Energy
42.64
Sc 3 C
12
Sc 3 P
58
Smiles
c1(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c(OC(C([H])(C([H])([H])[H])C([H])([H])[H])=C([H])C3=O)c3c(O[H])c1[H]
Zagreb
144
37 Flag
37
Chi 3 C
2.36399
Chi 3 P
10.3343
Chi V 0
14.7723
Chi V 1
8.50504
Chi V 2
6.79838
C Count
18
Kappa 1
21.7027
Kappa 2
8.78853
Kappa 3
4.45184
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
91.997
Chi 3 Ch
0
Dipole X
1.03549
Dipole Y
6.42914
Dipole Z
2.27171
Iac Mean
1.49847
Is Chiral
0
Tcm Name
鹤草芽
Chi V 3 C
1.07963
Chi V 3 P
4.47215
Es Sum D O
12.224
Es Sum T N
0
E Adj Equ
400.414
E Adj Mag
552.659
Hba Count
4
Hbd Count
5
Iac Total
73.4253
Jurs Rasa
0.52884
Jurs Rncg
0.11984
Jurs Rncs
4.26305
Jurs Rpcg
0.1419
Jurs Rpcs
0.95965
Jurs Rpsa
0.47115
Jurs Sasa
551.244
Jurs Tasa
291.522
Jurs Tpsa
259.722
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
100.436
Shadow Xz
55.2643
Shadow Yz
31.108
Shadow Nu
3.58343
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/18.驱虫药(9-9)/鹤草芽/3D/takanechromone C.mol2
Chi V 3 Ch
0
Dipole Mag
6.89686
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
49.076
Es Sum Ss O
16.386
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.0548
Kappa 2 Am
7.74032
Kappa 3 Am
3.81604
Num Chains
9
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
2.499
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.296
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.31
Es Sum Dss C
0.022
Es Sum S Ch3
3.691
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-214.557
Jurs Dpsa 3
112.59
Jurs Fnsa 1
0.69461
Jurs Fnsa 2
-2.28104
Jurs Fnsa 3
-0.18277
Jurs Fpsa 1
0.30538
Jurs Fpsa 2
0.41521
Jurs Fpsa 3
0.02147
Jurs Pnsa 1
382.901
Jurs Pnsa 2
-1257.41
Jurs Pnsa 3
-100.75
Jurs Ppsa 1
168.344
Jurs Ppsa 3
11.84
Jurs Wnsa 1
211.072
Jurs Wnsa 2
-693.14
Jurs Wnsa 3
-55.5377
Jurs Wpsa 1
92.7986
Jurs Wpsa 3
6.52673
Num Pi Bonds
0
Tcm Name En
Agrimonia pilosa
Level1 Name
18.驱虫药(9-9)
Admet Psa 2 D
148.168
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
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.597
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.319
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
0.331
Admet Ext Ppb
-17.3631
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
0
Es Count Dds N
0
Es Count Ds Ch
1
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.25877
Shadow Xyfrac
0.65942
Shadow Xzfrac
0.70882
Shadow Yzfrac
0.73188
Strain Energy
29.99
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
382.126
Molecular Sasa
548.769
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.7148
Shadow Ylength
9.1123
Shadow Zlength
4.66446
Level1 Name En
worm-expelling medicinal
Admet Bbb Level
4
Molecular Savol
480.943
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.86817
Admet Solubility
-2.125
Minimized Energy
12.65
Molecular Weight
382.130
Molecular Volume
288.46
Molecular Weight
382.362
Num Macro Chains
0
Molecular Formula
C18H22O9
Molecular Formula
C18H22O9
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.76
Admet Ext Hepatotoxic
-2.37006
Admet Unknown Alog P98
0
Molecular Surface Area
364.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.435
Admet Ext Ppb Applicability#Md
13.7124
Fda Maximum Daily Dose (Fdamdd)
0.017
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.4875
Admet Ext Ppb Applicability#Mdpvalue
0.000368
Molecular Fractional Polar Surface Area
0.4
Admet Ext Hepatotoxic Applicability#Md
13.0718
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.484