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
Trial: 1Herb: 12Ingredient: 1Meta-analysis: 2Target: 12Links: 29
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29846
- Core Entity Id
- 36357
- Source Entity Count
- 1
- Preferred Name
- Phytin
- Name En
- Pubchem Id
- 126963567
- Smiles Canonical
- C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
- Molecular Formula
- C6H18O24P6
- Molecular Weight
- 660.0300
- Inchikey
- IMQLKJBTEOYOSI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12
- Isomeric Smiles
- C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
- Cas Id
- 3615-82-5
- Ob Score
- 3.8248
- Mol Logp
- -11.4782
- Num H Donors
- 0
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0920
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calcium Phytate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phytin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Calcium Phytate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Calcium Phytate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Calcium phytate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calcium phytate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phytic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phytic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phytic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phytin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phytin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phytin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
phytic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
phytic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
phytin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
23183-60-0
Role
alias
Source
HERB_v2
Preferred
No
Name
23183-60-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3615-82-5
Role
alias
Source
TCMBank
Preferred
No
Name
3615-82-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
3615-82-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3615-82-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7776-28-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7776-28-5
Role
alias
Source
HERB_v2
Preferred
No
Name
83-86-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
83-86-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Alkalovert
Role
alias
Source
HERB_v2
Preferred
No
Name
Alkalovert
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alkovert
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alkovert
Role
alias
Source
HERB_v2
Preferred
No
Name
Calcium fytate
Role
alias
Source
HERB_v2
Preferred
No
Name
Calcium fytate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calcium-magnesium phytate
Role
alias
Source
HERB_v2
Preferred
No
Name
Calcium-magnesium phytate
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 222-798-1
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 222-798-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eviunis
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eviunis
Role
alias
Source
HERB_v2
Preferred
No
Name
Fytic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fytic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Inophosphan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Inophosphan
Role
alias
Source
HERB_v2
Preferred
No
Name
Inositocalcium
Role
alias
Source
itcmdb_public
Preferred
No
Name
Inositocalcium
Role
alias
Source
HERB_v2
Preferred
No
Name
Inositol hexaphosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
Inositol hexaphosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Inositol hexaphosphate calcium salt
Role
alias
Source
HERB_v2
Preferred
No
Name
Inositol hexaphosphate calcium salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
L1WK0T5S7Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
L1WK0T5S7Z
Role
alias
Source
HERB_v2
Preferred
No
Name
P0410
Role
alias
Source
SymMap_v2
Preferred
No
Name
P0410
Role
alias
Source
TCMBank
Preferred
No
Name
PHYTIC ACID CALCIUM
Role
alias
Source
itcmdb_public
Preferred
No
Name
PHYTIC ACID CALCIUM
Role
alias
Source
HERB_v2
Preferred
No
Name
Phytate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytate
Role
alias
Source
HERB_v2
Preferred
No
Name
Phytic acid calcium magnesium salt
Role
alias
Source
HERB_v2
Preferred
No
Name
Phytic acid calcium magnesium salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phytin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Phytin
Role
alias
Source
TCMBank
Preferred
No
Name
Phytine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytine
Role
alias
Source
HERB_v2
Preferred
No
Name
Phytocalcium
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytocalcium
Role
alias
Source
HERB_v2
Preferred
No
Name
Phytophosphine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phytophosphine
Role
alias
Source
HERB_v2
Preferred
No
Name
hexacalcium
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexacalcium
Role
alias
Source
HERB_v2
Preferred
No
Name
myo-Inositol hexaphosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
myo-Inositol hexaphosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
myo-inositol hexakisphosphate
Role
alias
Source
itcmdb_public
Preferred
No
Name
myo-inositol hexakisphosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
phyticacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Calcium PhytatePhytic Acid(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphate23183-60-03615-82-57776-28-583-86-3AlkalovertAlkovertCalcium fytateCalcium-magnesium phytateEINECS 222-798-1EviunisFytic acidInophosphanInositocalciumInositol hexaphosphateInositol hexaphosphate calcium saltL1WK0T5S7ZP0410PHYTIC ACID CALCIUMPhytatePhytic acid calcium magnesium saltPhytinePhytocalciumPhytophosphinehexacalciummyo-Inositol hexaphosphatemyo-inositol hexakisphosphatephyticacid
Cross References
Trusted external identifiers retained for this final record.
Cas
3615-82-583-86-3
Herb
HBIN019358HBIN039780HBIN039781
Npass
NPC188428
Tcmid
172422360331804
Tcmsp
MOL005453MOL008902
Sym Map
SMIT01186SMIT01824SMIT10113
Tcm Id
177223650
Pub Chem
12696356716219914192342449544630435769639698909875144
Tcmbank
TCMBANKIN007730TCMBANKIN025281TCMBANKIN032839
Etcm Ingredient
phytic acid
Itcmdb Generated
ITX-INGREDIENT-73C48B342AED
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H18O24P6.6Ca/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;;;;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;/q;6*+2/p-12InChI=1S/C6H18O24P6.Ca.Mg/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15;;/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;/q;2*+2/p-12InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
Mol Wt
660.0300000000004712.3170000000002888.4020000000002
Cas Id
3615-82-5
Smiles
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OC1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Mg+2].[Ca].[Ca].[Ca].[Ca].[Ca].[Ca]
Mol Log P
-11.4782-13.00140000000001-3.132600000000001
Version
v1,v2
In Ch Ikey
IMQLKJBTEOYOSI-UHFFFAOYSA-NJWJNVODPOMYTLT-UHFFFAOYSA-BWPEXVRDUEAJUGY-UHFFFAOYSA-B
Ob Score
3.8247673.8247671443.8254.7805074.7805074574.781
Suppress
0
Num Hdonors
012
Drug Likeness
0.0920.130.134
Num Hacceptors
1224
Isomeric Smiles
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OC1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Mg+2].[Ca+2]
Molecule Weight
660.06
Canonical Smiles
C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OC1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]C1(C(C(C(C(C1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-].[Mg+2].[Ca+2]
Herb Alias Names
7776-28-5PhytinCalcium fytate3615-82-5PHYTIC ACID CALCIUM23183-60-0hexacalcium(2,3,4,5,6-pentaphosphonatooxycyclohexyl) phosphateInositol hexaphosphate calcium saltL1WK0T5S7Z
Molecular Weight
659.860
Molecular Weight
1034.2 g/mol660.04888.4 g/mol
Molecule Formula
C6H18O24P6
Molecular Formula
C6H18O24P6
Molecular Formula
C6H18O24P6C6H6Ca6Mg6O24P6C6H6Ca6O24P6
Molecular Formula
C6H18O24P6C6H6Ca6O24P6C6H6CaMgO24P6-8
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.968
Quantitative Estimate Of Drug Likeness（Qed）
0.122