Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22174
- Core Entity Id
- 27830
- Source Entity Count
- 1
- Preferred Name
- Inositol-3-methyl ether
- Name En
- Pubchem Id
- 399457
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)O)OC
- Molecular Formula
- C28H57O10P
- Molecular Weight
- 584.7280
- Inchikey
- GJZGRYXGQBWBEB-AVMFAVRISA-N
- Inchi
- InChI=1S/C28H57O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-21-23(35-2)22-37-39(33,34)38-28-25(30)20-24(29)26(31)27(28)32/h23-32H,3-22H2,1-2H3,(H,33,34)/t23-,24-,25-,26+,27-,28-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1[C@@H](C[C@H]([C@@H]([C@H]1O)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.6290
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inositol-3-Methyl Ether
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Inositol-3-methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Inositol-3-methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-((1-o-Octadecyl-2-O-methyl-sn-glycerophospho)-1D-3-deoxy-myo-inositol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-((1-o-Octadecyl-2-O-methyl-sn-glycerophospho)-1D-3-deoxy-myo-inositol
Role
alias
Source
itcmdb_public
Preferred
No
Name
253440-95-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
253440-95-8
Role
alias
Source
HERB_v2
Preferred
No
Name
4402R6R78D
Role
alias
Source
itcmdb_public
Preferred
No
Name
4402R6R78D
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1685066
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1685066
Role
alias
Source
HERB_v2
Preferred
No
Name
D-3-Deoxyphosphatidylinositol Ether Lipid
Role
alias
Source
HERB_v2
Preferred
No
Name
D-3-Deoxyphosphatidylinositol Ether Lipid
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Myo-inositol, 3-deoxy-, 1-((2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen phosphate)
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Myo-inositol, 3-deoxy-, 1-((2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen phosphate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
OMDPI
Role
alias
Source
HERB_v2
Preferred
No
Name
OMDPI
Role
alias
Source
itcmdb_public
Preferred
No
Name
PX-316
Role
alias
Source
HERB_v2
Preferred
No
Name
PX-316
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4402R6R78D
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4402R6R78D
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3S,4R,6R)-2,3,4,6-tetrahydroxycyclohexyl] hydrogen phosphate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3S,4R,6R)-2,3,4,6-tetrahydroxycyclohexyl] hydrogen phosphate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-((1-o-Octadecyl-2-O-methyl-sn-glycerophospho)-1D-3-deoxy-myo-inositol253440-95-84402R6R78DCHEMBL1685066D-3-Deoxyphosphatidylinositol Ether LipidD-Myo-inositol, 3-deoxy-, 1-((2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen phosphate)OMDPIPX-316UNII-4402R6R78D[(2R)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3S,4R,6R)-2,3,4,6-tetrahydroxycyclohexyl] hydrogen phosphate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030189
Npass
NPC174485
Tcmid
2502338893
Sym Map
SMIT18753
Pub Chem
399457
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H57O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-21-23(35-2)22-37-39(33,34)38-28-25(30)20-24(29)26(31)27(28)32/h23-32H,3-22H2,1-2H3,(H,33,34)/t23-,24-,25-,26+,27-,28-/m1/s1
Mol Wt
584.7280000000003
Mol Log P
4.629000000000008
Version
v1,v2
In Ch Ikey
GJZGRYXGQBWBEB-AVMFAVRISA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.076
Num Hacceptors
9
Isomeric Smiles
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1[C@@H](C[C@H]([C@@H]([C@H]1O)O)O)O)OC
Canonical Smiles
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(CC(C(C1O)O)O)O)OC
Herb Alias Names
PX-316253440-95-84402R6R78DCHEMBL1685066UNII-4402R6R78DOMDPI[(2R)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3S,4R,6R)-2,3,4,6-tetrahydroxycyclohexyl] hydrogen phosphateD-3-Deoxyphosphatidylinositol Ether Lipid1-((1-o-Octadecyl-2-O-methyl-sn-glycerophospho)-1D-3-deoxy-myo-inositolD-Myo-inositol, 3-deoxy-, 1-((2R)-2-methoxy-3-(octadecyloxy)propyl hydrogen phosphate)
Molecular Formula
C28H57O10P
Num Rotatable Bonds
25