Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Reference: 12Target: 6Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31089
- Core Entity Id
- 37741
- Source Entity Count
- 1
- Preferred Name
- Punicalagin
- Name En
- Pubchem Id
- 14754405
- Smiles Canonical
- c1(O[H])c(O[H])c(c2c3c(c4c(O[H])c2O[H])c(c(c(c5c([H])c(C(=O)OC([H])([H])[C@]6([H])[C@@]([H])(OC7=O)[C@@]8([H])[C@@]([H])(OC(=O)c(c([H])c(O[H])c(O[H])c9O[H])c9c(c(C(=O)O8)c([H])c%10O[H])c(O[H])c%10O[H] )[C@]([H])(O[H])O6)c(O[H])c(O[H])c5O[H])c(O[H])c%11O[H])C(=O)O4)c%11OC3=O)c7c([H])c1O[H]
- Molecular Formula
- C28H14O18
- Molecular Weight
- 1084.7220
- Inchikey
- SKNLUADAGHCXKF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H14O18/c29-5-1-3(25(39)40)7(17(33)15(5)31)9-13-11-12-14(28(44)46-23(11)21(37)19(9)35)10(20(36)22(38)24(12)45-27(13)43)8-4(26(41)42)2-6(30)16(32)18(8)34/h1-2,29-38H,(H,39,40)(H,41,42)
- Isomeric Smiles
- C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C3C4=C2C(=O)OC5=C(C(=C(C(=C45)C(=O)O3)C6=C(C(=C(C=C6C(=O)O)O)O)O)O)O)O)O)C(=O)O
- Cas Id
- 65995-63-3
- Ob Score
- 18.1660
- Mol Logp
- 1.8012
- Num H Donors
- 12
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.0290
- Polar Surface Area
- 511.0000
- Molecular Volume
- 623.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Punicalagin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Punicalagin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Punicalagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Punicalagin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Punicalagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Punicalagin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Punicalagin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Punicalagin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Punicalagin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
punicalagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
punicalagin
Role
preferred
Source
ETCM_v2
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
2-(12-(6-Carboxy-2,3,4-trihydroxyphenyl)-6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl)-3,4,5-trihydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[12-(6-carboxy-2,3,4-trihydroxyphenyl)-6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl]-3,4,5-trihydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5,16,17,18-Hexahydroxy-8,13-dioxo-11-(3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl)-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5,16,17,18-Hexahydroxy-8,13-dioxo-11-(3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl)-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
65995-62-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
65995-62-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxy-, stereoisomer
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxy-, stereoisomer
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCG-270636
Role
alias
Source
HERB_v2
Preferred
No
Name
CCG-270636
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1984101
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1984101
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Glucose, cyclic 4,6-(2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxybenzoate)) cyclic 2,3-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)-, (2(S),4(S,S))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Glucose, cyclic 4,6-(2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxybenzoate)) cyclic 2,3-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)-, (2(S),4(S,S))-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID601324332
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID601324332
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40894768
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40894768
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80563643
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80563643
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gallagic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Gallagic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 8106
Role
alias
Source
HERB_v2
Preferred
No
Name
HSDB 8106
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0063
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0063
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC676825
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC676825
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q5518842
Role
alias
Source
HERB_v2
Preferred
No
Name
Q5518842
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stereoisomer of 2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxybenzoic acid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stereoisomer of 2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxybenzoic acid)
Role
alias
Source
HERB_v2
Preferred
No
Name
TSN85LPS4R
Role
alias
Source
HERB_v2
Preferred
No
Name
TSN85LPS4R
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-TSN85LPS4R
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-TSN85LPS4R
Role
alias
Source
HERB_v2
Preferred
No
Name
punicalagin
Role
alias
Source
TCMBank
Preferred
No
Name
s9131
Role
alias
Source
itcmdb_public
Preferred
No
Name
s9131
Role
alias
Source
HERB_v2
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.
Punicalagin_Qt石榴皮Punica granatum2-(12-(6-Carboxy-2,3,4-trihydroxyphenyl)-6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl)-3,4,5-trihydroxybenzoic acid2-[12-(6-carboxy-2,3,4-trihydroxyphenyl)-6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-5-yl]-3,4,5-trihydroxybenzoic acid3,4,5,16,17,18-Hexahydroxy-8,13-dioxo-11-(3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl)-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehyde65995-62-2Benzoic acid, 2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxy-, stereoisomerCCG-270636CHEMBL1984101D-Glucose, cyclic 4,6-(2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxybenzoate)) cyclic 2,3-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)-, (2(S),4(S,S))-DTXCID601324332DTXSID40894768DTXSID80563643Gallagic acidHSDB 8106HY-N0063NSC676825Q5518842Stereoisomer of 2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxybenzoic acid)TSN85LPS4RUNII-TSN85LPS4Rs913114.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.
Cas
65995-63-3
Herb
HBIN041294HBIN041295
Npass
NPC195615NPC24858
Tcmid
18190
Tcmsp
MOL009146MOL010891
Sym Map
SMIT00752SMIT11862
Tcm Id
114771147817031
Pub Chem
147544051612971916129869161484401614971644584733
Tcmbank
TCMBANKIN023789TCMBANKIN036795
Etcm Ingredient
punicalagin
Itcmdb Generated
ITX-INGREDIENT-268194CC2162
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C28H14O18/c29-5-1-3(25(39)40)7(17(33)15(5)31)9-13-11-12-14(28(44)46-23(11)21(37)19(9)35)10(20(36)22(38)24(12)45-27(13)43)8-4(26(41)42)2-6(30)16(32)18(8)34/h1-2,29-38H,(H,39,40)(H,41,42)InChI=1S/C48H28O30/c49-5-16-40(76-46(70)9-3-13(52)28(56)32(60)18(9)17-8(44(68)74-16)2-12(51)27(55)31(17)59)39-15(54)6-73-43(67)7-1-11(50)29(57)33(61)19(7)21-25-23-24-26(48(72)78-41(23)37(65)35(21)63)22(36(64)38(66)42(24)77-47(25)71)20-10(45(69)75-39)4-14(53)30(58)34(20)62/h1-5,15-16,39-40,50-66H,6H2
Mol Wt
1084.722000000001638.4020000000006
Cas Id
65995-63-3
Smiles
c1(O[H])c(O[H])c(c2c3c(c4c(O[H])c2O[H])c(c(c(c5c([H])c(C(=O)OC([H])([H])[C@]6([H])[C@@]([H])(OC7=O)[C@@]8([H])[C@@]([H])(OC(=O)c(c([H])c(O[H])c(O[H])c9O[H])c9c(c(C(=O)O8)c([H])c%10O[H])c(O[H])c%10O[H]
)[C@]([H])(O[H])O6)c(O[H])c(O[H])c5O[H])c(O[H])c%11O[H])C(=O)O4)c%11OC3=O)c7c([H])c1O[H]
37 Flag
37
C Count
48
Mol Log P
1.8012000000000112.276800000000001
N Count
0
O Count
30
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
SKNLUADAGHCXKF-UHFFFAOYSA-NZASJRRFAYSNSHU-UHFFFAOYSA-N
Ob Score
18.16618.1660288718.16602918.25282118.2528212218.253
Suppress
0
Tcm Name
石榴皮
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/石榴皮/structure/3D/punicalagin.mol2
Reference
3571, 3572, 3573, 3574
Num Hdonors
1217
Tcm Name En
Punica granatum
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Num H Donors
17
Drug Likeness
0.0290.075
Num Hacceptors
1630
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Isomeric Smiles
C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C3C4=C2C(=O)OC5=C(C(=C(C(=C45)C(=O)O3)C6=C(C(=C(C=C6C(=O)O)O)O)O)O)O)O)O)C(=O)OC1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C(OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)C=O)O
Molecule Weight
1084.75638.42
Num H Acceptors
30
Canonical Smiles
C1=C(C(=C(C(=C1O)O)O)C2=C(C(=C3C4=C2C(=O)OC5=C(C(=C(C(=C45)C(=O)O3)C6=C(C(=C(C=C6C(=O)O)O)O)O)O)O)O)O)C(=O)OC1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C4C5=C3C(=O)OC6=C(C(=C(C7=C(C(=C(C=C7C(=O)O1)O)O)O)C(=C56)C(=O)O4)O)O)O)O)O)O)O)C8C(OC(=O)C9=CC(=C(C(=C9C1=C(C(=C(C=C1C(=O)O8)O)O)O)O)O)O)C=O)O
Herb Alias Names
HSDB 8106DTXSID408947683,4,5,16,17,18-Hexahydroxy-8,13-dioxo-11-(3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-8,14,26,31-tetraoxo-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-10-yl)-9,12-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,14,16-hexaene-10-carbaldehydeD-Glucose, cyclic 4,6-(2,2'-(5,10-dihydro-2,3,7,8-tetrahydroxy-5,10-dioxo(1)benzopyrano(5,4,3-cde)(1)benzopyran-1,6-diyl)bis(3,4,5-trihydroxybenzoate)) cyclic 2,3-(4,4',5,5',6,6'-hexahydroxy(1,1'-biphenyl)-2,2'-dicarboxylate)-, (2(S),4(S,S))-CHEMBL1984101DTXCID601324332HY-N0063NSC676825s9131CCG-270636
Molecular Weight
1084.070
Molecular Volume
623
Molecular Weight
1084.721085
Molecule Formula
C48H28O30
Molecular Formula
C48H28O30
Molecular Formula
C48H28O30
Molecular Formula
C28H14O18C48H28O30
Num Rotatable Bonds
24
Num Rotatable Bonds
0
Molecular Polar Surface Area
511
Fda Maximum Daily Dose (Fdamdd)
0.039
Quantitative Estimate Of Drug Likeness（Qed）
0.025