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
Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14532
- Core Entity Id
- 19318
- Source Entity Count
- 1
- Preferred Name
- Cinnamophilin
- Name En
- Pubchem Id
- 169883
- Smiles Canonical
- CC(CC1=CC(=C(C=C1)O)OC)C(C)C(=O)C2=CC(=C(C=C2)O)OC
- Molecular Formula
- C20H24O5
- Molecular Weight
- 344.4070
- Inchikey
- FPJCOLPRFZWPHM-QWHCGFSZSA-N
- Inchi
- InChI=1S/C20H24O5/c1-12(9-14-5-7-16(21)18(10-14)24-3)13(2)20(23)15-6-8-17(22)19(11-15)25-4/h5-8,10-13,21-22H,9H2,1-4H3/t12-,13+/m0/s1
- Isomeric Smiles
- C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@@H](C)C(=O)C2=CC(=C(C=C2)O)OC
- Cas Id
- 154677-96-0
- Ob Score
- Mol Logp
- 3.8126
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cinnamophilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinnamophilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cinnamophilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cinnamophilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2r,3s)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2r,3s)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R*,S*)-1,4-Bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-1-butanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(R*,S*)-1,4-Bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-1-butanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Butanone, 1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-, (R*,S*)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Butanone, 1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-, (R*,S*)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
154677-96-0
Role
alias
Source
HERB_v2
Preferred
No
Name
154677-96-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3638037
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3638037
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80935043
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80935043
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2r,3s)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one(R*,S*)-1,4-Bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-1-butanone1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one1-Butanone, 1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-, (R*,S*)-154677-96-0CHEMBL3638037DTXSID80935043
Cross References
Trusted external identifiers retained for this final record.
Cas
154677-96-0
Herb
HBIN020668
Tcm Id
5668
Pub Chem
169883
Tcmbank
TCMBANKIN000092
Etcm Ingredient
cinnamophilin
Itcmdb Generated
ITX-INGREDIENT-4280EF57C985
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O5/c1-12(9-14-5-7-16(21)18(10-14)24-3)13(2)20(23)15-6-8-17(22)19(11-15)25-4/h5-8,10-13,21-22H,9H2,1-4H3/t12-,13+/m0/s1
Mol Wt
344.407
Cas Id
154677-96-0
Smiles
CC(CC1=CC(=C(C=C1)O)OC)C(C)C(=O)C2=CC(=C(C=C2)O)OC
Mol Log P
3.812600000000003
In Ch Ikey
FPJCOLPRFZWPHM-QWHCGFSZSA-N
Num Hdonors
2
Drug Likeness
0.747
Num Hacceptors
5
Isomeric Smiles
C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@@H](C)C(=O)C2=CC(=C(C=C2)O)OC
Canonical Smiles
CC(CC1=CC(=C(C=C1)O)OC)C(C)C(=O)C2=CC(=C(C=C2)O)OC
Herb Alias Names
154677-96-0(2r,3s)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-oneCHEMBL3638037DTXSID809350431,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutan-1-one(R*,S*)-1,4-Bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-1-butanone1-Butanone, 1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethyl-, (R*,S*)-
Molecular Weight
344.160
Molecular Weight
344.4
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Molecular Formula
C20H24O5
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.090
Quantitative Estimate Of Drug Likeness（Qed）
0.747