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
- 30053
- Core Entity Id
- 36589
- Source Entity Count
- 1
- Preferred Name
- Piperaduncin c
- Name En
- Pubchem Id
- 10370473
- Smiles Canonical
- COC1=C(C(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O)CC3=C(C=C(C(=C3O)C(=O)CCC4=CC=CC=C4)O)OC
- Molecular Formula
- C33H32O8
- Molecular Weight
- 556.6110
- Inchikey
- HWWFNLBRJMQILI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C33H32O8/c1-40-28-18-26(36)30(24(34)15-13-20-9-5-3-6-10-20)32(38)22(28)17-23-29(41-2)19-27(37)31(33(23)39)25(35)16-14-21-11-7-4-8-12-21/h3-12,18-19,36-39H,13-17H2,1-2H3
- Isomeric Smiles
- COC1=C(C(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O)CC3=C(C=C(C(=C3O)C(=O)CCC4=CC=CC=C4)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 5.7480
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piperaduncin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Piperaduncin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Piperaduncin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piperaduncin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
钩状胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU ZHUANG HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hooked Pepper*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(3-((2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl)methyl)-2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3-((2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl)methyl)-2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
155023-56-6
Role
alias
Source
HERB_v2
Preferred
No
Name
155023-56-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486809
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486809
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
钩状胡椒GOU ZHUANG HU JIAOHooked Pepper*1-(3-((2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl)methyl)-2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one155023-56-6CHEMBL486809
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040046
Npass
NPC194949
Tcmid
17418
Pub Chem
10370473
Tcmbank
TCMBANKIN047387
Etcm Ingredient
Piperaduncin C
Itcmdb Generated
ITX-INGREDIENT-28E976B91263
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H32O8/c1-40-28-18-26(36)30(24(34)15-13-20-9-5-3-6-10-20)32(38)22(28)17-23-29(41-2)19-27(37)31(33(23)39)25(35)16-14-21-11-7-4-8-12-21/h3-12,18-19,36-39H,13-17H2,1-2H3
Mol Wt
556.6110000000003
Mol Log P
5.748000000000006
In Ch Ikey
HWWFNLBRJMQILI-UHFFFAOYSA-N
Tcm Name
钩状胡椒
Tcm Name2
GOU ZHUANG HU JIAO
Mol2 Path
/TCM_database/2007_3d_all/17432.mol2
Reference
3702
Num Hdonors
4
Tcm Name En
Hooked Pepper*
Drug Likeness
0.162
Num Hacceptors
8
Isomeric Smiles
COC1=C(C(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O)CC3=C(C=C(C(=C3O)C(=O)CCC4=CC=CC=C4)O)OC
Canonical Smiles
COC1=C(C(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O)CC3=C(C=C(C(=C3O)C(=O)CCC4=CC=CC=C4)O)OC
Herb Alias Names
1-(3-((2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl)methyl)-2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one1-[3-[[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]methyl]-2,6-dihydroxy-4-methoxyphenyl]-3-phenylpropan-1-oneCHEMBL486809155023-56-6
Molecular Weight
556.210
Molecular Weight
556.6 g/mol
Molecular Formula
C33H32O8
Molecular Formula
C33H32O8
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.374
Quantitative Estimate Of Drug Likeness（Qed）
0.162