Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 3Herb: 1Ingredient: 1Meta-analysis: 2Target: 9Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36190
- Core Entity Id
- 43417
- Source Entity Count
- 1
- Preferred Name
- Urolithin a
- Name En
- Pubchem Id
- 5488186
- Smiles Canonical
- O=c1oc2cc(O)ccc2c2ccc(O)cc12
- Molecular Formula
- C13H8O4
- Molecular Weight
- 228.2030
- Inchikey
- RIUPLDUFZCXCHM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H
- Isomeric Smiles
- C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3574
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4570
- Polar Surface Area
- 66.7600
- Molecular Volume
- 161.8900
- Alogp
- 2.4660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Urolithin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Urolithin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Urolithin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Urolithin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
石榴皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Punica granatum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1143-70-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
1143-70-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-Dihydroxy-6H-dibenzo(b,d)pyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Dihydroxy-6H-dibenzo(b,d)pyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-Dihydroxyurolithin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-Dihydroxyurolithin
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-Hydroxydibenzo-alpha-pyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-Hydroxydibenzo-alpha-pyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dihydroxy-6H-benzo[c]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-dihydroxy-6H-benzo[c]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dihydroxybenzo[c]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dihydroxybenzo[c]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6H-Dibenzo[b,d]pyran-6-one, 3,8-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6H-Dibenzo[b,d]pyran-6-one, 3,8-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
ILJ8NEF6DT
Role
alias
Source
HERB_v2
Preferred
No
Name
ILJ8NEF6DT
Role
alias
Source
itcmdb_public
Preferred
No
Name
Uro-A
Role
alias
Source
HERB_v2
Preferred
No
Name
Uro-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
石榴皮Punica granatum1143-70-03,8-Dihydroxy-6H-dibenzo(b,d)pyran-6-one3,8-Dihydroxyurolithin3,8-Hydroxydibenzo-alpha-pyrone3,8-dihydroxy-6H-benzo[c]chromen-6-one3,8-dihydroxybenzo[c]chromen-6-one6H-Dibenzo[b,d]pyran-6-one, 3,8-dihydroxy-ILJ8NEF6DTUro-A14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047592
Npass
NPC131766
Tcmid
27193
Pub Chem
5488186
Tcmbank
TCMBANKIN042449
Drug Bank
DB15464
Etcm Ingredient
Urolithin A
Itcmdb Generated
ITX-INGREDIENT-9D256B758CF2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.98423
Jx
2.23503
Jy
2.32208
Bic
0.63488
Cic
1.10322
Phi
2.08941
Sic
0.73009
Log D
2.453
Sc 0
17
Sc 1
19
Sc 2
28
Alog P
2.466
Chi 0
11.9912
Chi 1
8.14786
Chi 2
7.80107
In Ch I
InChI=1S/C13H8O4/c14-7-1-3-9-10-4-2-8(15)6-12(10)17-13(16)11(9)5-7/h1-6,14-15H
Mol Wt
228.203
Pmi X
72.0608
Energy
28.85
Sc 3 C
7
Sc 3 P
38
Smiles
c1([H])c(O[H])c([H])c(C(=O)Oc(c([H])c(O[H])c([H])c2[H])c23)c3c1[H]
Zagreb
94
37 Flag
37
Chi 3 C
1.38796
Chi 3 P
6.47607
Chi V 0
8.67502
Chi V 1
5.03565
Chi V 2
3.79986
C Count
13
Kappa 1
12.0554
Kappa 2
4.59183
Kappa 3
2.17174
Mol Log P
2.357400000000001
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
59.829
Chi 3 Ch
0
Dipole X
-1.62406
Dipole Y
-1.38805
Dipole Z
0.00041
Iac Mean
1.43962
In Ch Ikey
RIUPLDUFZCXCHM-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
石榴皮
Admet Bbb
-0.466
Chi V 3 C
0.46616
Chi V 3 P
2.68108
Es Sum D O
11.696
Es Sum T N
0
E Adj Equ
224.729
E Adj Mag
325.212
Hba Count
2
Hbd Count
2
Iac Total
35.9907
Jurs Rasa
0.52896
Jurs Rncg
0.2508
Jurs Rncs
12.8453
Jurs Rpcg
0.48757
Jurs Rpcs
4.59274
Jurs Rpsa
0.47103
Jurs Sasa
371.214
Jurs Tasa
196.361
Jurs Tpsa
174.853
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
62.9659
Shadow Xz
35.5426
Shadow Yz
21.4295
Shadow Nu
3.77852
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/石榴皮/structure/3D/Urolithin A.mol2
Chi V 3 Ch
0
Dipole Mag
2.1364
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
18.685
Es Sum Ss O
5.084
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.1637
Kappa 2 Am
3.4948
Kappa 3 Am
1.55271
Num Hdonors
2
Num Chains
3
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
9.118
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.115
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.534
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
-287.646
Jurs Dpsa 3
63.3429
Jurs Fnsa 1
0.88743
Jurs Fnsa 2
-1.27673
Jurs Fnsa 3
-0.15721
Jurs Fpsa 1
0.11256
Jurs Fpsa 2
0.06891
Jurs Fpsa 3
0.01342
Jurs Pnsa 1
329.43
Jurs Pnsa 2
-473.939
Jurs Pnsa 3
-58.3579
Jurs Ppsa 1
41.784
Jurs Ppsa 3
4.98497
Jurs Wnsa 1
122.289
Jurs Wnsa 2
-175.933
Jurs Wnsa 3
-21.6633
Jurs Wpsa 1
15.5108
Jurs Wpsa 3
1.85049
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
67.861
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
2
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
4
Num H Donors
2
Admet Alog P98
2.466
Admet Ext Ppb
-1.21944
Drug Likeness
0.457
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
17
Rad Of Gyration
2.64518
Shadow Xyfrac
0.61346
Shadow Xzfrac
0.81367
Shadow Yzfrac
0.78888
Strain Energy
30.73
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
228.042
Molecular Sasa
382.928
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8473
Shadow Ylength
7.98927
Shadow Zlength
3.40007
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O
Molecular Savol
343.771
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.57522
Admet Solubility
-3.131
Canonical Smiles
C1=CC2=C(C=C1O)C(=O)OC3=C2C=CC(=C3)O
Herb Alias Names
1143-70-03,8-dihydroxy-6H-benzo[c]chromen-6-one3,8-Dihydroxyurolithin3,8-dihydroxybenzo[c]chromen-6-one6H-Dibenzo[b,d]pyran-6-one, 3,8-dihydroxy-3,8-Hydroxydibenzo-alpha-pyrone3,8-Dihydroxy-6H-dibenzo(b,d)pyran-6-oneILJ8NEF6DTUro-A
Minimized Energy
-1.88
Molecular Weight
228.040
Molecular Volume
161.89
Molecular Weight
228.2
Num Macro Chains
0
Molecular Formula
C13H8O4
Molecular Formula
C13H8O4
Molecular Formula
C13H8O4
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.348
Admet Ext Hepatotoxic
3.48093
Admet Unknown Alog P98
0
Molecular Surface Area
204.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.314
Admet Ext Ppb Applicability#Md
10.905
Fda Maximum Daily Dose (Fdamdd)
0.916
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.86843
Admet Ext Ppb Applicability#Mdpvalue
0.536432
Molecular Fractional Polar Surface Area
0.326
Admet Ext Hepatotoxic Applicability#Md
9.37042
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.440836
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.283133
Quantitative Estimate Of Drug Likeness（Qed）
0.457