ITCMDBv1
IngredientID 3535

3,5-diacetoxy-1-(4-hydroxy-3,5-dime-thoxyphenyl)-7-(4-hydroxy-3-methoxy-phenyl)heptane

C26H34O9

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3535
Core Entity Id
7115
Source Entity Count
1
Preferred Name
3,5-diacetoxy-1-(4-hydroxy-3,5-dime-thoxyphenyl)-7-(4-hydroxy-3-methoxy-phenyl)heptane
Name En
Pubchem Id
5316611
Smiles Canonical
CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C(=C2)OC)O)OC)OC(=O)C
Molecular Formula
C26H34O9
Molecular Weight
490.5490
Inchikey
WMROZLOCVPCLGP-UHFFFAOYSA-N
Inchi
InChI=1S/C26H34O9/c1-16(27)34-20(9-6-18-8-11-22(29)23(12-18)31-3)15-21(35-17(2)28)10-7-19-13-24(32-4)26(30)25(14-19)33-5/h8,11-14,20-21,29-30H,6-7,9-10,15H2,1-5H3
Isomeric Smiles
CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C(=C2)OC)O)OC)OC(=O)C
Cas Id
Ob Score
Mol Logp
3.9425
Num H Donors
2
Num H Acceptors
9
Num Rotatable Bonds
13
Drug Likeness
0.4020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3,5-Diacetoxy-1-(4-Hydroxy-3,5-Dimethoxy-Phenyl)-7-(4-Hydroxy-3-Methoxyphenyl)Heptane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-Diacetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl) heptane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-diacetoxy-1-(4-hydroxy-3,5-dime-thoxyphenyl)-7-(4-hydroxy-3-methoxy-phenyl)heptane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-diacetoxy-1-(4-hydroxy-3,5-dime-thoxyphenyl)-7-(4-hydroxy-3-methoxy-phenyl)heptane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-diacetoxy-1-(4-hydroxy-3,5-dime-thoxyphenyl)-7-(4-hydroxy-3-methoxy-phenyl)heptane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5-diacetoxy-1-(4-hydroxy-3,5-dimethoxy-phenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-diacetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-diacetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8236960
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8236960
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3,5-Diacetoxy-1-(4-Hydroxy-3,5-Dimethoxy-Phenyl)-7-(4-Hydroxy-3-Methoxyphenyl)Heptane3,5-Diacetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl) heptane3,5-diacetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptaneSCHEMBL8236960

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007594
Tcmid
308825301
Sym Map
SMIT15012
Pub Chem
5316611
Tcmbank
TCMBANKIN002456
Etcm Ingredient
3,5-Diacetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl) heptane
Itcmdb Generated
ITX-INGREDIENT-1372A0983B20

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C26H34O9/c1-16(27)34-20(9-6-18-8-11-22(29)23(12-18)31-3)15-21(35-17(2)28)10-7-19-13-24(32-4)26(30)25(14-19)33-5/h8,11-14,20-21,29-30H,6-7,9-10,15H2,1-5H3
Mol Wt
490.5490000000004
Smiles
CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C(=C2)OC)O)OC)OC(=O)C
Mol Log P
3.942500000000003
Version
v1
In Ch Ikey
WMROZLOCVPCLGP-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.402
Num Hacceptors
9
Isomeric Smiles
CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C(=C2)OC)O)OC)OC(=O)C
Canonical Smiles
CC(=O)OC(CCC1=CC(=C(C=C1)O)OC)CC(CCC2=CC(=C(C(=C2)OC)O)OC)OC(=O)C
Herb Alias Names
SCHEMBL82369603,5-diacetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane
Molecular Weight
490.220
Molecular Weight
490.5 g/mol
Molecule Formula
C26H34O9
Molecular Formula
C26H34O9
Molecular Formula
C26H34O9
Molecular Formula
C26H34O9
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.977
Quantitative Estimate Of Drug Likeness（Qed）
0.402