ITCMDBv1
IngredientID 25526

Mallotophilippen a

C28H34O8

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25526
Core Entity Id
31566
Source Entity Count
1
Preferred Name
Mallotophilippen a
Name En
Pubchem Id
10185281
Smiles Canonical
CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C(C)C)O)O)C=CC(O2)(C)C
Molecular Formula
C28H34O8
Molecular Weight
498.5720
Inchikey
CKDCFMPRWZIMFC-UHFFFAOYSA-N
Inchi
InChI=1S/C28H34O8/c1-8-13(4)21(30)19-26(35)17(24(33)15-9-10-28(6,7)36-27(15)19)11-16-22(31)14(5)23(32)18(25(16)34)20(29)12(2)3/h9-10,12-13,31-35H,8,11H2,1-7H3
Isomeric Smiles
CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C(C)C)O)O)C=CC(O2)(C)C
Cas Id
Ob Score
Mol Logp
5.3655
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
7
Drug Likeness
0.3210
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Mallotophilippen A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mallotophilippen a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mallotophilippen a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
粗糠柴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CU KANG CHAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Philippine Mallotus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(5,7-dihydroxy-2,2-dimethyl-6-((2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl)methyl)chromen-8-yl)-2-methylbutan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-isobutyryl-5-methyl-benzyl)-2H-chromen-8-yl)-2-methyl-butan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-isobutyryl-5-methyl-benzyl)-2H-chromen-8-yl]-2-methyl-butan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-{5,7-dihydroxy-2,2-dimethyl-6-[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl]-2H-chromen-8-yl}-2-methylbutan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-{5,7-dihydroxy-2,2-dimethyl-6-[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl]-2H-chromen-8-yl}-2-methylbutan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
500109-64-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
500109-64-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66655
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66655
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135273
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135273
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

粗糠柴CU KANG CHAIPhilippine Mallotus*1-(5,7-dihydroxy-2,2-dimethyl-6-((2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl)methyl)chromen-8-yl)-2-methylbutan-1-one1-(5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-isobutyryl-5-methyl-benzyl)-2H-chromen-8-yl)-2-methyl-butan-1-one1-[5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-isobutyryl-5-methyl-benzyl)-2H-chromen-8-yl]-2-methyl-butan-1-one1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one1-{5,7-dihydroxy-2,2-dimethyl-6-[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl]-2H-chromen-8-yl}-2-methylbutan-1-one500109-64-8CHEBI:66655Q27135273

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034321
Npass
NPC320339
Tcmid
13426
Pub Chem
10185281
Tcmbank
TCMBANKIN042165

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H34O8/c1-8-13(4)21(30)19-26(35)17(24(33)15-9-10-28(6,7)36-27(15)19)11-16-22(31)14(5)23(32)18(25(16)34)20(29)12(2)3/h9-10,12-13,31-35H,8,11H2,1-7H3
Mol Wt
498.5720000000002
Mol Log P
5.365520000000006
In Ch Ikey
CKDCFMPRWZIMFC-UHFFFAOYSA-N
Tcm Name
粗糠柴
Tcm Name2
CU KANG CHAI
Mol2 Path
/TCM_database/2007_3d_all/13433.mol2
Reference
4251
Num Hdonors
5
Tcm Name En
Philippine Mallotus*
Drug Likeness
0.321
Num Hacceptors
8
Isomeric Smiles
CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C(C)C)O)O)C=CC(O2)(C)C
Canonical Smiles
CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C(C)C)O)O)C=CC(O2)(C)C
Herb Alias Names
CHEBI:666551-{5,7-dihydroxy-2,2-dimethyl-6-[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl]-2H-chromen-8-yl}-2-methylbutan-1-one1-[5,7-dihydroxy-2,2-dimethyl-6-[[2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl]methyl]chromen-8-yl]-2-methylbutan-1-one1-(5,7-dihydroxy-2,2-dimethyl-6-((2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)phenyl)methyl)chromen-8-yl)-2-methylbutan-1-one1-(5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-isobutyryl-5-methyl-benzyl)-2H-chromen-8-yl)-2-methyl-butan-1-one1-(5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-methyl-5-(2-methylpropanoyl)benzyl)-2H-chromen-8-yl)-2-methylbutan-1-one1-[5,7-dihydroxy-2,2-dimethyl-6-(2,4,6-trihydroxy-3-isobutyryl-5-methyl-benzyl)-2H-chromen-8-yl]-2-methyl-butan-1-oneQ27135273500109-64-8
Molecular Weight
498.6 g/mol
Molecular Formula
C28H34O8
Num Rotatable Bonds
7