Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 12Target: 15Links: 40
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17988
- Core Entity Id
- 23170
- Source Entity Count
- 1
- Preferred Name
- Ellagic acid
- Name En
- Pubchem Id
- 16760409
- Smiles Canonical
- O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
- Molecular Formula
- C14H6O8
- Molecular Weight
- 302.1940
- Inchikey
- AFSDNFLWKVMVRB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
- Isomeric Smiles
- C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
- Cas Id
- 476-66-4
- Ob Score
- 43.0646
- Mol Logp
- 1.3128
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.2160
- Polar Surface Area
- 133.5200
- Molecular Volume
- 199.2800
- Alogp
- 1.5840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ellagic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ellagic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ellagic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ellagic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ellagic acid
Role
preferred
Source
TCMBank
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
133039-73-3
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione dihydrate
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,2',6'-dilactone hydrate
Role
alias
Source
TCMBank
Preferred
No
Name
4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone
Role
alias
Source
TCMBank
Preferred
No
Name
476-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
476-66-4
Role
alias
Source
TCMBank
Preferred
No
Name
476-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-19-07-00108 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0,(1).0(1)(1),(1)]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione dihydrate
Role
alias
Source
TCMBank
Preferred
No
Name
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0?,??.0??,??]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione dihydrate
Role
alias
Source
TCMBank
Preferred
No
Name
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione dihydrate
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002688
Role
alias
Source
TCMBank
Preferred
No
Name
AK186482
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS025310087
Role
alias
Source
TCMBank
Preferred
No
Name
AS-12615
Role
alias
Source
TCMBank
Preferred
No
Name
Acide ellagique [INN-French]
Role
alias
Source
TCMBank
Preferred
No
Name
Acido elagico [INN-Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Acidum ellagicum [INN-Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine Yellow
Role
alias
Source
HERB_v2
Preferred
No
Name
Alizarine Yellow
Role
alias
Source
TCMBank
Preferred
No
Name
Alizarine Yellow
Role
alias
Source
itcmdb_public
Preferred
No
Name
BB_NC-0491
Role
alias
Source
TCMBank
Preferred
No
Name
BCBcMAP01_000154
Role
alias
Source
TCMBank
Preferred
No
Name
BG00667714
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0047549
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002950
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzoaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
C.I. 55005
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 75270
Role
alias
Source
TCMBank
Preferred
No
Name
C10788
Role
alias
Source
TCMBank
Preferred
No
Name
C14H6O8.2H2O
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-208140
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 774
Role
alias
Source
TCMBank
Preferred
No
Name
CE0034
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4775
Role
alias
Source
TCMBank
Preferred
No
Name
Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
E2250_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-508-3
Role
alias
Source
TCMBank
Preferred
No
Name
Elagostasine
Role
alias
Source
HERB_v2
Preferred
No
Name
Elagostasine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elagostasine
Role
alias
Source
TCMBank
Preferred
No
Name
Eleagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Eleagic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Eleagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ellagic Acid, Dihydrate
Role
alias
Source
TCMBank
Preferred
No
Name
Ellagic acid [DCF:INN]
Role
alias
Source
TCMBank
Preferred
No
Name
Ellagic acid hydrate, 97%, may cont. up to 12% water
Role
alias
Source
TCMBank
Preferred
No
Name
Ellagsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Gallogen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallogen
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallogen (VAN)
Role
alias
Source
TCMBank
Preferred
No
Name
Gallogen (astringent)
Role
alias
Source
TCMBank
Preferred
No
Name
I14-61927
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001674
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004242
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006810
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002450
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001080
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001674
Role
alias
Source
TCMBank
Preferred
No
Name
LTK-20
Role
alias
Source
TCMBank
Preferred
No
Name
Lagistase
Role
alias
Source
TCMBank
Preferred
No
Name
Lagistase
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lagistase
Role
alias
Source
HERB_v2
Preferred
No
Name
Llagic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Llagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Llagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00149494
Role
alias
Source
TCMBank
Preferred
No
Name
MLS-0066664.0001
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069632
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-705-556
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017245-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094975-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094975-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00094975-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_003869
Role
alias
Source
TCMBank
Preferred
No
Name
NE58729
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 407286
Role
alias
Source
TCMBank
Preferred
No
Name
NSC656272
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_032884
Role
alias
Source
TCMBank
Preferred
No
Name
Polyphenolic
Role
alias
Source
TCMBank
Preferred
No
Name
SBB006501
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2639621
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066664.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMP1_000111
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000058244
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000750
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1502245
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000905
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001535
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000750
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000959
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001194
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00132
Role
alias
Source
TCMBank
Preferred
No
Name
Z1551861526
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00058174
Role
alias
Source
TCMBank
Preferred
No
Name
[1,1'-Biphenyl]-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
ellagic acid
Role
alias
Source
TCMBank
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
Name
红筷子;大飞扬草;柠檬桉叶;化香树叶;仙鹤草;诃子;云南风车子;化香树叶;大飞扬草;诃子;大叶库诺尼;芒果;鼠掌老鹳草;杧果;千屈菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Tristaniopsis calobuxus (Myrtaceae)
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
京大戟;马齿苋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Euphorbia pekinensis Rupr;Portulaca oleracea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13);2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
石榴皮Punica granatum133039-73-32,3,7,8-Tetrahydroxy(1)benzopyrano(5,4,3-cde)(1)benzopyran-5,10-dione2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione dihydrate2,6,2',6'-dilactone hydrate4,4',5,5',6,6'-hexahydroxydiphenic acid 2,6,2',6'-dilactone476-66-45-19-07-00108 (Beilstein Handbook Reference)6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0,(1).0(1)(1),(1)]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione dihydrate6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0?,??.0??,??]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione dihydrate6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione dihydrateAIDS002688AK186482AKOS025310087AS-12615Acide ellagique [INN-French]Acido elagico [INN-Spanish]Acidum ellagicum [INN-Latin]Alizarine YellowBB_NC-0491BCBcMAP01_000154BG00667714BRN 0047549BSPBio_002950Benzoaric acidC.I. 55005C.I. 75270C10788C14H6O8.2H2OCCG-208140CCRIS 774CE0034CHEBI:4775Diphenic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactoneE2250_SIGMAEINECS 207-508-3ElagostasineEleagic acidEllagic Acid, DihydrateEllagic acid [DCF:INN]Ellagic acid hydrate, 97%, may cont. up to 12% waterEllagsaeureGallogenGallogen (VAN)Gallogen (astringent)I14-61927KBio2_001674KBio2_004242KBio2_006810KBio3_002450KBioGR_001080KBioSS_001674LTK-20LagistaseLlagic acidMFCD00149494MLS-0066664.0001MLS000069632MolPort-000-705-556NCGC00017245-01NCGC00094975-01NCGC00094975-02NCGC00094975-03NCI60_003869NE58729NSC 407286NSC656272Oprea1_032884PolyphenolicSBB006501SCHEMBL2639621SDCCGMLS-0066664.P001SMP1_000111SMR000058244SPBio_000750SPECTRUM1502245Spectrum2_000905Spectrum3_001535Spectrum4_000750Spectrum5_000959Spectrum_001194TNP00132Z1551861526ZINC00058174[1,1'-Biphenyl]-2,2'-dicarboxylic acid, 4,4',5,5',6,6'-hexahydroxy-, di-.delta.-lactone[1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy-14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal红筷子;大飞扬草;柠檬桉叶;化香树叶;仙鹤草;诃子;云南风车子;化香树叶;大飞扬草;诃子;大叶库诺尼;芒果;鼠掌老鹳草;杧果;千屈菜Tristaniopsis calobuxus (Myrtaceae)京大戟;马齿苋Euphorbia pekinensis Rupr;Portulaca oleracea3.泻下药(13-13);2.清热药(64-64)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
476-66-4
Herb
HBIN025006
Tcmid
232346756
Tcmsp
MOL001002
Sym Map
SMIT00090SMIT02635
Tcm Id
10547105481054910550128061280713800156901569115692160201609618102199864646
Pub Chem
167604095281855
Tcmbank
TCMBANKIN036802TCMBANKIN052330TCMBANKIN056454
Etcm Ingredient
Ellagic acid
Itcmdb Generated
ITX-INGREDIENT-9A814B4582AAITX-INGREDIENT-9B9C7F4EE679ITX-INGREDIENT-24760DBD266A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
2.13776
Jy
2.26766
Bic
0.64975
Cic
1.18181
Phi
2.43216
Sic
0.73498
Log D
0.51
Sc 0
22
Sc 1
25
Sc 2
40
Alog P
1.584
Chi 0
15.7566
Chi 1
10.3968
Chi 2
10.3803
In Ch I
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
Mol Wt
302.194
Pmi X
171.206
Cas Id
476-66-4
Energy
33.63
Sc 3 C
12
Sc 3 P
60
Smiles
c1(O[H])c([H])c2c(c(c(C(=O)O3)c([H])c(O[H])c4O[H])c4OC2=O)c3c1O[H]
Zagreb
130
37 Flag
37
Chi 3 C
2.09426
Chi 3 P
9.60542
Chi V 0
10.5765
Chi V 1
6.02387
Chi V 2
4.771
C Count
14
Kappa 1
15.5232
Kappa 2
5.25
Kappa 3
2.11111
Mol Log P
1.3128
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
68.464
Chi 3 Ch
0
Dipole X
-0.00025
Dipole Y
-3e-05
Dipole Z
0.00025
Iac Mean
1.49261
In Ch Ikey
AFSDNFLWKVMVRB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
43.0645585843.06455943.065
Suppress
1
Tcm Name
石榴皮
Chi V 3 C
0.69563
Chi V 3 P
3.54965
Es Sum D O
23.992
Es Sum T N
0
E Adj Equ
344.955
E Adj Mag
505.754
Hba Count
4
Hbd Count
4
Iac Total
41.7932
Jurs Rasa
0.25736
Jurs Rncg
0.14207
Jurs Rncs
6.69779
Jurs Rpcg
0.19716
Jurs Rpcs
1.85718
Jurs Rpsa
0.74263
Jurs Sasa
423.249
Jurs Tasa
108.928
Jurs Tpsa
314.321
Num Atoms
22
Num Bonds
25
Num Rings
4
Shadow Xy
77.1892
Shadow Xz
35.0741
Shadow Yz
28.1072
Shadow Nu
3.73403
Tcm Name2
Tristaniopsis calobuxus (Myrtaceae)
V Adj Equ
232.024
V Adj Mag
282.193
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/石榴皮/structure/3D/ellagic acid.mol2
Reference
6, 71, 658, 1521, 4693, 5034, 5250, 5361
Chi V 3 Ch
0
Dipole Mag
0.00034
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
38.93
Es Sum Ss O
9.866
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.2201
Kappa 2 Am
4.04743
Kappa 3 Am
1.53693
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
1.929
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-3.837
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.882
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
-257.562
Jurs Dpsa 3
107.216
Jurs Fnsa 1
0.80426
Jurs Fnsa 2
-2.02727
Jurs Fnsa 3
-0.22543
Jurs Fpsa 1
0.19573
Jurs Fpsa 2
0.29653
Jurs Fpsa 3
0.02788
Jurs Pnsa 1
340.406
Jurs Pnsa 2
-858.039
Jurs Pnsa 3
-95.4125
Jurs Ppsa 1
82.8435
Jurs Ppsa 3
11.8032
Jurs Wnsa 1
144.076
Jurs Wnsa 2
-363.164
Jurs Wnsa 3
-40.3833
Jurs Wpsa 1
35.0634
Jurs Wpsa 3
4.99568
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
135.723
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
2
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
4
Admet Alog P98
1.584
Admet Ext Ppb
-1.94481
Drug Likeness
0.216
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
10
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
8
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
19
Organic Count
22
Rad Of Gyration
2.91219
Shadow Xyfrac
0.58774
Shadow Xzfrac
0.8125
Shadow Yzfrac
0.79914
Strain Energy
35.85
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
302.006
Molecular Sasa
419.588
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.6961
Shadow Ylength
10.3443
Shadow Zlength
3.4001
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
Molecular Savol
380.986
Molecule Weight
302.2
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.11012
Admet Solubility
-3.452
Canonical Smiles
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O
Herb Alias Names
476-66-4Benzoaric acidLagistaseEleagic acidElagostasineAlizarine Yellow2,3,7,8-Tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dioneGallogenLlagic acid
Minimized Energy
-2.22
Molecular Weight
338.030
Molecular Volume
199.28
Molecular Weight
302.193
Molecule Formula
C14H6O8
Num Macro Chains
0
Molecular Formula
C14H10O10
Molecular Formula
C14H6O8
Molecular Formula
C14H6O8
Num Rotatable Bonds
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
90.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
224.397
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-0.718
Admet Ext Hepatotoxic
2.94127
Admet Unknown Alog P98
0
Molecular Surface Area
244.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
133.52
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.534
Admet Ext Ppb Applicability#Md
12.218
Fda Maximum Daily Dose (Fdamdd)
0.198
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.0172
Admet Ext Ppb Applicability#Mdpvalue
0.056624
Molecular Fractional Polar Surface Area
0.546
Admet Ext Hepatotoxic Applicability#Md
9.5042
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.5e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.229938
Quantitative Estimate Of Drug Likeness（Qed）
0.356