ITCMDBv1
IngredientID 38544

1,4-dihydroxy-2-(7'-methyl-3'-methylene-1'-oxo-4',7'-peroxide-octyl)benzene

C16H20O5

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38544
Core Entity Id
65714
Source Entity Count
1
Preferred Name
1,4-dihydroxy-2-(7'-methyl-3'-methylene-1'-oxo-4',7'-peroxide-octyl)benzene
Name En
Pubchem Id
10891644
Smiles Canonical
CC1(CCC(OO1)C(=C)CC(=O)C2=C(C=CC(=C2)O)O)C
Molecular Formula
C16H20O5
Molecular Weight
292.3310
Inchikey
AZWYCFJTWBQTTG-UHFFFAOYSA-N
Inchi
InChI=1S/C16H20O5/c1-10(15-6-7-16(2,3)21-20-15)8-14(19)12-9-11(17)4-5-13(12)18/h4-5,9,15,17-18H,1,6-8H2,2-3H3
Isomeric Smiles
CC1(CCC(OO1)C(=C)CC(=O)C2=C(C=CC(=C2)O)O)C
Cas Id
Ob Score
Mol Logp
3.1160
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.3860
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,4-dihydroxy-2-(7'-methyl-3'-methylene-1'-oxo-4',7'-peroxide-octyl)benzene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-dihydroxy-2-(7'-methyl-3'-methylene-1'-oxo-4',7'-peroxide-octyl)benzene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4-dihydroxy-2-(7'-methyl-3'-methylene-1'-oxo-4',7'-peroxide-octyl)benzene
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN001430
Tcmid
6040
Pub Chem
10891644
Tcmbank
TCMBANKIN047212

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C16H20O5/c1-10(15-6-7-16(2,3)21-20-15)8-14(19)12-9-11(17)4-5-13(12)18/h4-5,9,15,17-18H,1,6-8H2,2-3H3
Mol Wt
292.331
Smiles
CC1(CCC(OO1)C(=C)CC(=O)C2=C(C=CC(=C2)O)O)C
Mol Log P
3.116000000000002
In Ch Ikey
AZWYCFJTWBQTTG-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06041.mol2
Reference
3440
Num Hdonors
2
Drug Likeness
0.386
Num Hacceptors
5
Isomeric Smiles
CC1(CCC(OO1)C(=C)CC(=O)C2=C(C=CC(=C2)O)O)C
Canonical Smiles
CC1(CCC(OO1)C(=C)CC(=O)C2=C(C=CC(=C2)O)O)C
Molecular Formula
C16H20O5
Molecular Formula
C16H20O5
Num Rotatable Bonds
4