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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 56761
- Core Entity Id
- 99772
- Source Entity Count
- 1
- Preferred Name
- Chrysosplenol
- Name En
- Pubchem Id
- 189065
- Smiles Canonical
- COc1cc(-c2oc3cc(OC)c(O)c(O)c3c(=O)c2OC)ccc1O
- Molecular Formula
- C18H16O8
- Molecular Weight
- 360.3150
- Inchikey
- QQBSPLCHDUCBNM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O8/c1-23-10-6-8(4-5-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3
- Isomeric Smiles
- Cas Id
- Ob Score
- 1.9489
- Mol Logp
- 2.0650
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 114.6800
- Molecular Volume
- 268.2200
- Alogp
- 2.0650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysosplenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Chrysosplenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chrysosplenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
马氏金腰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA SHI JIN YAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Maximowicz Goldsaxifrage*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
马氏金腰MA SHI JIN YAOMaximowicz Goldsaxifrage*
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN055418
Etcm Ingredient
Chrysosplenol
Itcmdb Generated
ITX-INGREDIENT-1BEB6027FACAITX-INGREDIENT-8D375AAF0E95
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.66122
Jx
2.09664
Jy
2.23733
Bic
0.70817
Cic
1.03921
Phi
4.98563
Sic
0.77891
Log D
1.709
Sc 0
26
Sc 1
28
Sc 2
41
Type
Other ingredients
Alog P
2.065
Chi 0
19.0077
Chi 1
12.4215
Chi 2
11.0092
Pmi X
231.822
Energy
38.78
Sc 3 C
11
Sc 3 P
59
Smiles
c1(OC([H])([H])[H])c([H])c(OC(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])=C(OC([H])([H])[H])C3=O)c3c(O[H])c1O[H]
Zagreb
138
Chi 3 C
1.86299
Chi 3 P
10.2659
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
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.429
Chi 3 Ch
0
Dipole X
0.65874
Dipole Y
2.66552
Dipole Z
0.0048
Iac Mean
1.50996
Is Chiral
0
Ob Score
1.948910969
Suppress
0
Tcm Name
马氏金腰
Chi V 3 C
0.65205
Chi V 3 P
3.92057
Es Sum D O
12.77
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
0.62129
Jurs Rncg
0.12806
Jurs Rncs
6.01003
Jurs Rpcg
0.15991
Jurs Rpcs
1.12011
Jurs Rpsa
0.3787
Jurs Sasa
535.691
Jurs Tasa
332.823
Jurs Tpsa
202.867
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
100.015
Shadow Xz
42.466
Shadow Yz
32.6953
Shadow Nu
4.42912
Tcm Name2
MA SHI JIN YAO
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/2003_3d_all/1395.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.74571
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
29.824
Es Sum Ss O
20.953
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 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
5.653
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.046
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.786
Es Sum S Ch3
3.963
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
24.1672
Jurs Dpsa 3
86.2369
Jurs Fnsa 1
0.47744
Jurs Fnsa 2
-1.3354
Jurs Fnsa 3
-0.12963
Jurs Fpsa 1
0.52255
Jurs Fpsa 2
0.73048
Jurs Fpsa 3
0.03135
Jurs Pnsa 1
255.762
Jurs Pnsa 2
-715.361
Jurs Pnsa 3
-69.4411
Jurs Ppsa 1
279.929
Jurs Ppsa 3
16.7958
Jurs Wnsa 1
137.009
Jurs Wnsa 2
-383.212
Jurs Wnsa 3
-37.1989
Jurs Wpsa 1
149.955
Jurs Wpsa 3
8.99732
Num Pi Bonds
0
Tcm Name En
Maximowicz Goldsaxifrage*
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
2.065
Admet Ext Ppb
-0.52932
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
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 Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
3.46852
Shadow Xyfrac
0.56578
Shadow Xzfrac
0.82456
Shadow Yzfrac
0.8192
Strain Energy
35.69
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
539.716
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.1032
Shadow Ylength
11.7042
Shadow Zlength
3.40996
Admet Bbb Level
4
Molecular Savol
478.338
Molecule Weight
360.34
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.43506
Admet Solubility
-3.386
Minimized Energy
3.09
Molecular Weight
360.080
Molecular Volume
268.22
Molecular Weight
360.315
Num Macro Chains
0
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
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
-2.372
Admet Ext Hepatotoxic
-1.24155
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
0.322
Admet Ext Ppb Applicability#Md
11.0478
Fda Maximum Daily Dose (Fdamdd)
0.147
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3211
Admet Ext Ppb Applicability#Mdpvalue
0.461881
Molecular Fractional Polar Surface Area
0.325
Admet Ext Hepatotoxic Applicability#Md
9.27204
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.011978
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.326005
Quantitative Estimate Of Drug Likeness（Qed）
0.608