Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51473
- Core Entity Id
- 94484
- Source Entity Count
- 1
- Preferred Name
- disporopsin
- Name En
- Pubchem Id
- 163028833
- Smiles Canonical
- O=C1c2c(O)cc(O)cc2OC[C@@H]1Cc1ccc(O)cc1O
- Molecular Formula
- C16H14O6
- Molecular Weight
- 302.2790
- Inchikey
- GAAPRCAFLGLOJU-VIFPVBQESA-N
- Inchi
- InChI=1S/C16H14O6/c17-10-2-1-8(12(19)4-10)3-9-7-22-14-6-11(18)5-13(20)15(14)16(9)21/h1-2,4-6,9,17-20H,3,7H2/t9-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.4700
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- Polar Surface Area
- 107.2200
- Molecular Volume
- 228.0900
- Alogp
- 2.4700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
disporopsin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
disporopsin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN039241
Etcm Ingredient
disporopsin
Itcmdb Generated
ITX-INGREDIENT-5066099C0D4EITX-INGREDIENT-50C8081B777C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.51602
Jx
1.83431
Jy
1.91784
Bic
0.7097
Cic
0.9434
Phi
3.77549
Sic
0.78844
Log D
2.279
Sc 0
22
Sc 1
24
Sc 2
35
Alog P
2.47
Chi 0
15.853
Chi 1
10.4524
Chi 2
9.97912
Pmi X
101.281
Energy
39.05
Sc 3 C
9
Sc 3 P
46
Smiles
C1([H])([H])Oc(c([H])c(O[H])c([H])c2O[H])c2C(=O)[C@@]1([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3O[H]
Zagreb
118
37 Flag
37
Chi 3 C
1.85231
Chi 3 P
8.15425
Chi V 0
11.4837
Chi V 1
6.69281
Chi V 2
5.22734
C Count
16
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.59168
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
77.111
Chi 3 Ch
0
Dipole X
-2.94827
Dipole Y
-2.77036
Dipole Z
0.08204
Iac Mean
1.48068
Is Chiral
0
Tcm Name
黄精
Chi V 3 C
0.70492
Chi V 3 P
3.65852
Es Sum D O
12.478
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
2
Hbd Count
4
Iac Total
53.3045
Jurs Rasa
0.49226
Jurs Rncg
0.16411
Jurs Rncs
8.54612
Jurs Rpcg
0.22461
Jurs Rpcs
1.19352
Jurs Rpsa
0.50773
Jurs Sasa
471.015
Jurs Tasa
231.865
Jurs Tpsa
239.15
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
82.5436
Shadow Xz
49.6321
Shadow Yz
24.1215
Shadow Nu
3.5776
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/13.补虚药(60-62)/4.补阴药(17-17)/黄精/structure/disporopsin.mol2
Chi V 3 Ch
0
Dipole Mag
4.04646
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
38.329
Es Sum Ss O
5.432
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.831
Kappa 2 Am
5.6005
Kappa 3 Am
2.81324
Num Chains
6
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
6.519
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.314
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-308.71
Jurs Dpsa 3
92.4624
Jurs Fnsa 1
0.8277
Jurs Fnsa 2
-1.81978
Jurs Fnsa 3
-0.18287
Jurs Fpsa 1
0.17229
Jurs Fpsa 2
0.13299
Jurs Fpsa 3
0.01344
Jurs Pnsa 1
389.863
Jurs Pnsa 2
-857.144
Jurs Pnsa 3
-86.1305
Jurs Ppsa 1
81.1528
Jurs Ppsa 3
6.33186
Jurs Wnsa 1
183.631
Jurs Wnsa 2
-403.728
Jurs Wnsa 3
-40.5688
Jurs Wpsa 1
38.2242
Jurs Wpsa 3
2.9824
Num Pi Bonds
0
Tcm Name En
Solomonseal Rhizome
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.291
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.572
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
2.47
Admet Ext Ppb
-3.55175
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
0
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
14
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.16817
Shadow Xyfrac
0.71091
Shadow Xzfrac
0.71979
Shadow Yzfrac
0.74324
Strain Energy
35.41
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
302.079
Molecular Sasa
472.13
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7063
Shadow Ylength
7.39252
Shadow Zlength
4.39017
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
4
Molecular Savol
419.708
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.923873
Admet Solubility
-3.018
Minimized Energy
3.64
Molecular Weight
302.080
Molecular Volume
228.09
Molecular Weight
302.279
Num Macro Chains
0
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.874
Admet Ext Hepatotoxic
-1.64072
Admet Unknown Alog P98
0
Molecular Surface Area
280.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.405
Admet Ext Ppb Applicability#Md
12.4717
Fda Maximum Daily Dose (Fdamdd)
0.174
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5101
Admet Ext Ppb Applicability#Mdpvalue
0.02897
Molecular Fractional Polar Surface Area
0.382
Admet Ext Hepatotoxic Applicability#Md
10.16
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.062904
Quantitative Estimate Of Drug Likeness（Qed）
0.675