ITCMDBv1
IngredientID 7233

(5s)-5-acetoxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)heptan-3-one

C23H28O7

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: 2Ingredient: 1Target: 5Links: 12
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7233
Core Entity Id
11221
Source Entity Count
1
Preferred Name
(5s)-5-acetoxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)heptan-3-one
Name En
Pubchem Id
91115446
Smiles Canonical
CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(=O)CCC2=CC(=C(C=C2)O)OC
Molecular Formula
C23H28O7
Molecular Weight
416.4700
Inchikey
CDIQAHPGTJXRRX-IBGZPJMESA-N
Inchi
InChI=1S/C23H28O7/c1-15(24)30-19(9-5-17-7-11-21(27)23(13-17)29-3)14-18(25)8-4-16-6-10-20(26)22(12-16)28-2/h6-7,10-13,19,26-27H,4-5,8-9,14H2,1-3H3/t19-/m0/s1
Isomeric Smiles
CC(=O)O[C@@H](CCC1=CC(=C(C=C1)O)OC)CC(=O)CCC2=CC(=C(C=C2)O)OC
Cas Id
Ob Score
Mol Logp
3.5713
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
11
Drug Likeness
0.5400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(5S)-5-Acetoxy-1,7-Bis(4-Hydroxy-3-Methoxy-Phenyl)Heptan-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(5s)-5-acetoxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)heptan-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5s)-5-acetoxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)heptan-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5s)-5-acetoxy-1,7-bis(4-hydroxy-3-methoxy-phenyl)heptan-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5s)-5-acetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

(5s)-5-acetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011925
Tcmid
135
Sym Map
SMIT14115
Pub Chem
91115446
Tcmbank
TCMBANKIN030530
Etcm Ingredient
(5s)-5-acetoxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-one
Itcmdb Generated
ITX-INGREDIENT-F8494309B990

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C23H28O7/c1-15(24)30-19(9-5-17-7-11-21(27)23(13-17)29-3)14-18(25)8-4-16-6-10-20(26)22(12-16)28-2/h6-7,10-13,19,26-27H,4-5,8-9,14H2,1-3H3/t19-/m0/s1
Mol Wt
416.4700000000002
Smiles
CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(=O)CCC2=CC(=C(C=C2)O)OC
Mol Log P
3.571300000000002
Version
v1,v2
In Ch Ikey
CDIQAHPGTJXRRX-IBGZPJMESA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.54
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@@H](CCC1=CC(=C(C=C1)O)OC)CC(=O)CCC2=CC(=C(C=C2)O)OC
Canonical Smiles
CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(=O)CCC2=CC(=C(C=C2)O)OC
Molecular Weight
416.180
Molecule Formula
C23H28O7
Molecular Formula
C23H28O7
Molecular Formula
C23H28O7
Molecular Formula
C23H28O7
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.540