Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2445
- Core Entity Id
- 5904
- Source Entity Count
- 1
- Preferred Name
- 2-phenyl-propane-1,1-diol diacetate
- Name En
- Pubchem Id
- 239459
- Smiles Canonical
- CC(C1=CC=CC=C1)C(OC(=O)C)OC(=O)C
- Molecular Formula
- C13H16O4
- Molecular Weight
- 236.2670
- Inchikey
- ZBGDNICKLCRTBW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H16O4/c1-9(12-7-5-4-6-8-12)13(16-10(2)14)17-11(3)15/h4-9,13H,1-3H3
- Isomeric Smiles
- CC(C1=CC=CC=C1)C(OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2424
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-phenyl-propane-1,1-diol diacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-phenyl-propane-1,1-diol diacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-phenyl-propane-1,1-diol diacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-(Acetyloxy)-2-phenylpropyl acetate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(Acetyloxy)-2-phenylpropyl acetate #
Role
alias
Source
HERB_v2
Preferred
No
Name
21129-06-6
Role
alias
Source
HERB_v2
Preferred
No
Name
21129-06-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-44550
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC44550
Role
alias
Source
HERB_v2
Preferred
No
Name
ZBGDNICKLCRTBW-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZBGDNICKLCRTBW-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(Acetyloxy)-2-phenylpropyl acetate #21129-06-6NSC-44550NSC44550ZBGDNICKLCRTBW-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006322
Npass
NPC249520
Tcmid
40745
Pub Chem
239459
Tcmbank
TCMBANKIN002351
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H16O4/c1-9(12-7-5-4-6-8-12)13(16-10(2)14)17-11(3)15/h4-9,13H,1-3H3
Mol Wt
236.2669999999999
Smiles
CC(C1=CC=CC=C1)C(OC(=O)C)OC(=O)C
Mol Log P
2.2424
In Ch Ikey
ZBGDNICKLCRTBW-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.594
Num Hacceptors
4
Isomeric Smiles
CC(C1=CC=CC=C1)C(OC(=O)C)OC(=O)C
Canonical Smiles
CC(C1=CC=CC=C1)C(OC(=O)C)OC(=O)C
Herb Alias Names
NSC4455021129-06-6ZBGDNICKLCRTBW-UHFFFAOYSA-NNSC-445501-(Acetyloxy)-2-phenylpropyl acetate #
Molecular Weight
236.26 g/mol
Molecular Formula
C13H16O4
Molecular Formula
C13H16O4
Num Rotatable Bonds
4