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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25527
- Core Entity Id
- 31570
- Source Entity Count
- 1
- Preferred Name
- Mallotophilippen b
- Name En
- Pubchem Id
- 10205431
- Smiles Canonical
- CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C)O)O)C=CC(O2)(C)C
- Molecular Formula
- C26H30O8
- Molecular Weight
- 470.5180
- Inchikey
- QDQSOVCXTNDOAI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H30O8/c1-7-11(2)19(28)18-24(33)16(22(31)14-8-9-26(5,6)34-25(14)18)10-15-20(29)12(3)21(30)17(13(4)27)23(15)32/h8-9,11,29-33H,7,10H2,1-6H3
- Isomeric Smiles
- CCC(C)C(=O)C1=C2C(=C(C(=C1O)CC3=C(C(=C(C(=C3O)C)O)C(=O)C)O)O)C=CC(O2)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7294
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mallotophilippen B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Mallotophilippen b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mallotophilippen b
Role
preferred
Source
itcmdb_public
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-(6-((3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)-2-methylbutan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-2-methylbutan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-2-methylbutan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-2-methylbutan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
500109-65-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
500109-65-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66656
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66656
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135275
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135275
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
粗糠柴CU KANG CHAIPhilippine Mallotus*1-(6-((3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)-2-methylbutan-1-one1-[6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-2-methylbutan-1-one1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-2-methylbutan-1-one500109-65-9CHEBI:66656Q27135275
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034322
Npass
NPC56941
Tcmid
13427
Pub Chem
10205431
Tcmbank
TCMBANKIN046704
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H30O8/c1-7-11(2)19(28)18-24(33)16(22(31)14-8-9-26(5,6)34-25(14)18)10-15-20(29)12(3)21(30)17(13(4)27)23(15)32/h8-9,11,29-33H,7,10H2,1-6H3
Mol Wt
470.5180000000002
Mol Log P
4.729420000000004
In Ch Ikey
QDQSOVCXTNDOAI-UHFFFAOYSA-N
Tcm Name
粗糠柴
Tcm Name2
CU KANG CHAI
Mol2 Path
/TCM_database/2007_3d_all/13434.mol2
Reference
4251
Num Hdonors
5
Tcm Name En
Philippine Mallotus*
Drug Likeness
0.381
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)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)O)O)C=CC(O2)(C)C
Herb Alias Names
CHEBI:666561-[6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl]-2-methylbutan-1-one1-[6-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-2,2-dimethylchromen-8-yl]-2-methylbutan-1-one1-(6-((3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl)-5,7-dihydroxy-2,2-dimethylchromen-8-yl)-2-methylbutan-1-one1-(6-(3-acetyl-2,4,6-trihydroxy-5-methylbenzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-2-methylbutan-1-oneQ271352751-(6-(3-Acetyl-2,4,6-trihydroxy-5-methyl-benzyl)-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)-2-methyl-butan-1-one1-[6-(3-acetyl-2,4,6-trihydroxy-5-methyl-benzyl)-5,7-dihydroxy-2,2-dimeth-yl-2h-chromen-8-yl]-2-methyl-butan-1-one500109-65-9
Molecular Weight
470.5 g/mol
Molecular Formula
C26H30O8
Num Rotatable Bonds
6