Relationship Network
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Ingredient: 1Target: 13Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41070
- Core Entity Id
- 84081
- Source Entity Count
- 1
- Preferred Name
- Urolithin B
- Name En
- Pubchem Id
- 5380406
- Smiles Canonical
- O=c1oc2cc(O)ccc2c2ccccc12
- Molecular Formula
- C13H8O3
- Molecular Weight
- 212.2010
- Inchikey
- WXUQMTRHPNOXBV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8O3/c14-8-5-6-10-9-3-1-2-4-11(9)13(15)16-12(10)7-8/h1-7,14H
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.7080
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 46.5300
- Molecular Volume
- 149.8900
- Alogp
- 2.7080
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Urolithin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Urolithin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN003301
Etcm Ingredient
Urolithin B
Itcmdb Generated
ITX-INGREDIENT-601577ABFC43ITX-INGREDIENT-A8704DD2F609
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.07781
Jx
2.25805
Jy
2.33475
Bic
0.66277
Cic
0.92218
Phi
1.89202
Sic
0.76945
Log D
2.703
Sc 0
16
Sc 1
18
Sc 2
26
Alog P
2.708
Chi 0
11.121
Chi 1
7.75402
Chi 2
7.16731
Pmi X
69.894
Energy
28.48
Sc 3 C
6
Sc 3 P
36
Smiles
c1([H])c([H])c([H])c(C(=O)Oc(c([H])c(O[H])c([H])c2[H])c23)c3c1[H]
Zagreb
88
37 Flag
37
Chi 3 C
1.09929
Chi 3 P
6.13365
Chi V 0
8.30516
Chi V 1
4.90136
Chi V 2
3.61556
C Count
13
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.96604
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
58.135
Chi 3 Ch
0
Dipole X
-0.22569
Dipole Y
-3.30348
Dipole Z
0.00013
Iac Mean
1.38243
Is Chiral
0
Tcm Name
石榴皮
Admet Bbb
-0.061
Chi V 3 C
0.39163
Chi V 3 P
2.605
Es Sum D O
11.655
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
2
Hbd Count
1
Iac Total
33.1785
Jurs Rasa
0.6515
Jurs Rncg
0.30011
Jurs Rncs
15.6921
Jurs Rpcg
0.55526
Jurs Rpcs
5.23032
Jurs Rpsa
0.34849
Jurs Sasa
354.778
Jurs Tasa
231.141
Jurs Tpsa
123.637
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
59.5801
Shadow Xz
32.1618
Shadow Yz
21.7376
Shadow Nu
3.40893
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/石榴皮/structure/3D/Urolithin B.mol2
Chi V 3 Ch
0
Dipole Mag
3.31117
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
9.331
Es Sum Ss O
5.14
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.26999
Kappa 2 Am
3.26563
Kappa 3 Am
1.37842
Num Chains
2
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
12.034
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.719
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.381
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
-285.701
Jurs Dpsa 3
48.5311
Jurs Fnsa 1
0.90264
Jurs Fnsa 2
-1.08526
Jurs Fnsa 3
-0.12426
Jurs Fpsa 1
0.09735
Jurs Fpsa 2
0.05231
Jurs Fpsa 3
0.01253
Jurs Pnsa 1
320.24
Jurs Pnsa 2
-385.024
Jurs Pnsa 3
-44.0827
Jurs Ppsa 1
34.5382
Jurs Ppsa 3
4.44836
Jurs Wnsa 1
113.614
Jurs Wnsa 2
-136.598
Jurs Wnsa 3
-15.6396
Jurs Wpsa 1
12.2534
Jurs Wpsa 3
1.57818
Num Pi Bonds
0
Tcm Name En
Punica granatum
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
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
3
Num H Donors
1
Admet Alog P98
2.708
Admet Ext Ppb
1.97299
Es Count Aa Ch
7
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
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
8
Num Ring Bonds
16
Organic Count
16
Rad Of Gyration
2.56162
Shadow Xyfrac
0.63624
Shadow Xzfrac
0.81609
Shadow Yzfrac
0.79132
Strain Energy
30.25
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
212.047
Molecular Sasa
373.293
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5907
Shadow Ylength
8.07912
Shadow Zlength
3.40009
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
2
Molecular Savol
334.639
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.00337
Admet Solubility
-3.567
Minimized Energy
-1.77
Molecular Weight
212.050
Molecular Volume
149.89
Molecular Weight
212.201
Num Macro Chains
0
Molecular Formula
C13H8O3
Molecular Formula
C13H8O3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.805
Admet Ext Hepatotoxic
2.95912
Admet Unknown Alog P98
0
Molecular Surface Area
193.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.227
Admet Ext Ppb Applicability#Md
10.9847
Fda Maximum Daily Dose (Fdamdd)
0.745
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.29696
Admet Ext Ppb Applicability#Mdpvalue
0.494761
Molecular Fractional Polar Surface Area
0.24
Admet Ext Hepatotoxic Applicability#Md
8.58809
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.288183
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.663825
Quantitative Estimate Of Drug Likeness（Qed）
0.460