ITCMDBv1
IngredientID 31090

Punicalin

C34H22O22

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 3Links: 8
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31090
Core Entity Id
37742
Source Entity Count
1
Preferred Name
Punicalin
Name En
Pubchem Id
11018190
Smiles Canonical
C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O
Molecular Formula
C34H22O22
Molecular Weight
782.5280
Inchikey
IQHIEHIKNWLKFB-OBOTWMKHSA-N
Inchi
InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O
Cas Id
65995-64-4
Ob Score
16.3659
Mol Logp
0.0152
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
0
Drug Likeness
0.0420
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Punicalin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Punicalin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Punicalin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Punicalin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Punicalin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
石榴皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI LIU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pomegranate Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
65995-64-4
Role
alias
Source
HERB_v2
Preferred
No
Name
65995-64-4
Role
alias
Source
TCMBank
Preferred
No
Name
65995-64-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514809
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514809
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:167696
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:167696
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)), (4(S,S))-
Role
alias
Source
TCMBank
Preferred
No
Name
DA-57236
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57236
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301030154
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301030154
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 636591
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100755
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-100755
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC169731136
Role
alias
Source
TCMBank
Preferred
No
Name
punicalin
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

石榴皮SHI LIU PIPomegranate Root65995-64-4AKOS037514809CHEBI:167696D-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)), (4(S,S))-DA-57236DTXSID301030154NSC 636591Q-100755ZINC169731136

Cross References

Trusted external identifiers retained for this final record.

Cas
65995-64-4
Herb
HBIN041296
Tcmid
18191
Tcmsp
MOL009272
Sym Map
SMIT10431SMIT17381
Tcm Id
114791148017032
Pub Chem
110181901346942225388496546436892131301
Tcmbank
TCMBANKIN041230
Etcm Ingredient
Punicalin
Itcmdb Generated
ITX-INGREDIENT-7FDF1F8C88ED

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C34H22O22/c35-6-1-4-9(19(39)17(6)37)11-15-13-14-16(33(50)56-28(13)23(43)21(11)41)12(22(42)24(44)29(14)55-32(15)49)10-5(2-7(36)18(38)20(10)40)31(48)54-27-8(3-52-30(4)47)53-34(51)26(46)25(27)45/h1-2,8,25-27,34-46,51H,3H2/t8-,25-,26-,27-,34?/m1/s1
Mol Wt
782.528000000001
Cas Id
65995-64-4
Mol Log P
0.01520000000000288
Version
v1,v2
In Ch Ikey
IQHIEHIKNWLKFB-OBOTWMKHSA-N
Ob Score
16.36590416.3659040216.366
Suppress
1
Tcm Name
石榴皮
Tcm Name2
SHI LIU PI
Mol2 Path
/TCM_database/2007_3d_all/18205.mol2
Reference
3569
Num Hdonors
13
Tcm Name En
Pomegranate Root
Drug Likeness
0.042
Num Hacceptors
22
Isomeric Smiles
C1[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O
Molecule Weight
782.55
Canonical Smiles
C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C5C6=C4C(=O)OC7=C(C(=C(C8=C(C(=C(C=C8C(=O)O1)O)O)O)C(=C67)C(=O)O5)O)O)O)O)O)O)O
Herb Alias Names
65995-64-4CHEBI:167696DTXSID301030154AKOS037514809DA-57236Q-100755
Molecular Weight
782.060
Molecular Weight
782.53
Molecular Formula
C34H22O22
Molecular Formula
C34H22O22
Num Rotatable Bonds
0
Link Ingredient Id
10431.0
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.028