Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17454
- Core Entity Id
- 22570
- Source Entity Count
- 1
- Preferred Name
- Diuvaretin
- Name En
- Pubchem Id
- 3085222
- Smiles Canonical
- COC1=C(C(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O
- Molecular Formula
- C30H28O6
- Molecular Weight
- 484.5480
- Inchikey
- KDEMELRYKGOXDL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H28O6/c1-36-30-23(18-21-12-6-8-14-25(21)32)28(34)22(17-20-11-5-7-13-24(20)31)29(35)27(30)26(33)16-15-19-9-3-2-4-10-19/h2-14,31-32,34-35H,15-18H2,1H3
- Isomeric Smiles
- COC1=C(C(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O
- Cas Id
- Ob Score
- Mol Logp
- 5.5147
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diuvaretin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diuvaretin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diuvaretin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
尖紫玉盘*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIAN ZI YU PAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Acuminate Uvaria*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(2,4-Dihydroxy-3,5-bis((2-hydroxyphenyl)methyl)-6-metoxyphenyl)-3-phenyl-1-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4-Dihydroxy-3,5-bis((2-hydroxyphenyl)methyl)-6-metoxyphenyl)-3-phenyl-1-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propanone, 1-(2,4-dihydroxy-3,5-bis((2-hydroxyphenyl)methyl)-6-metoxyphenyl)-3-phenyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Propanone, 1-(2,4-dihydroxy-3,5-bis((2-hydroxyphenyl)methyl)-6-metoxyphenyl)-3-phenyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[2,4-Dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenyl-1-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[2,4-Dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenyl-1-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[2,4-dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[2,4-dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
61463-04-5
Role
alias
Source
HERB_v2
Preferred
No
Name
61463-04-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001627
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001627
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65802
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65802
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464771
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464771
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15474801
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15474801
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
尖紫玉盘*JIAN ZI YU PANAcuminate Uvaria*1-(2,4-Dihydroxy-3,5-bis((2-hydroxyphenyl)methyl)-6-metoxyphenyl)-3-phenyl-1-propanone1-Propanone, 1-(2,4-dihydroxy-3,5-bis((2-hydroxyphenyl)methyl)-6-metoxyphenyl)-3-phenyl-1-[2,4-Dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenyl-1-propanone1-[2,4-dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-one61463-04-5ACon1_001627CHEBI:65802CHEMBL464771SCHEMBL15474801
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024282
Npass
NPC26238
Tcmid
6527
Tcm Id
1996519966224454821
Pub Chem
3085222
Tcmbank
TCMBANKIN049852
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H28O6/c1-36-30-23(18-21-12-6-8-14-25(21)32)28(34)22(17-20-11-5-7-13-24(20)31)29(35)27(30)26(33)16-15-19-9-3-2-4-10-19/h2-14,31-32,34-35H,15-18H2,1H3
Mol Wt
484.5480000000002
Mol Log P
5.514700000000007
In Ch Ikey
KDEMELRYKGOXDL-UHFFFAOYSA-N
Tcm Name
尖紫玉盘*
Tcm Name2
JIAN ZI YU PAN
Mol2 Path
/TCM_database/2007_3d_all/06528.mol2
Reference
4261
Num Hdonors
4
Tcm Name En
Acuminate Uvaria*
Drug Likeness
0.233
Num Hacceptors
6
Isomeric Smiles
COC1=C(C(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O
Canonical Smiles
COC1=C(C(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O
Herb Alias Names
61463-04-51-[2,4-dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylpropan-1-oneCHEBI:658021-Propanone, 1-(2,4-dihydroxy-3,5-bis((2-hydroxyphenyl)methyl)-6-metoxyphenyl)-3-phenyl-1-(2,4-Dihydroxy-3,5-bis((2-hydroxyphenyl)methyl)-6-metoxyphenyl)-3-phenyl-1-propanone1-[2,4-Dihydroxy-3,5-bis[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenyl-1-propanoneCHEMBL464771SCHEMBL15474801ACon1_001627
Molecular Weight
484.5 g/mol
Molecular Formula
C30H28O6
Num Rotatable Bonds
9