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
- 30051
- Core Entity Id
- 36587
- Source Entity Count
- 1
- Preferred Name
- Piperaduncin a
- Name En
- Pubchem Id
- 10480725
- Smiles Canonical
- CC(=CC(C1=C(C=CC(=C1)C(=O)OC)O)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC)C
- Molecular Formula
- C29H30O7
- Molecular Weight
- 490.5520
- Inchikey
- UWDJCYWVPNETPR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C29H30O7/c1-17(2)14-21(20-15-19(29(34)36-4)11-13-22(20)30)26-25(35-3)16-24(32)27(28(26)33)23(31)12-10-18-8-6-5-7-9-18/h5-9,11,13-16,21,30,32-33H,10,12H2,1-4H3
- Isomeric Smiles
- CC(=CC(C1=C(C=CC(=C1)C(=O)OC)O)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 5.5122
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piperaduncin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Piperaduncin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piperaduncin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
piperaduncin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
155023-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
155023-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:185620
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:185620
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL486010
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486010
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120474
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120474
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-((1R)-1-(2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl)-3-methylbut-2-en-1-yl)-4-hydroxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-((1R)-1-(2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl)-3-methylbut-2-en-1-yl)-4-hydroxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 3-[1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 3-[1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
155023-54-4CHEBI:185620CHEMBL486010LMPK12120474Methyl 3-((1R)-1-(2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl)-3-methylbut-2-en-1-yl)-4-hydroxybenzoic acidmethyl 3-[1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxybenzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040044
Npass
NPC25844
Tcmid
17416
Pub Chem
10480725
Tcmbank
TCMBANKIN037754
Etcm Ingredient
Piperaduncin A
Itcmdb Generated
ITX-INGREDIENT-2CCFADB949B7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H30O7/c1-17(2)14-21(20-15-19(29(34)36-4)11-13-22(20)30)26-25(35-3)16-24(32)27(28(26)33)23(31)12-10-18-8-6-5-7-9-18/h5-9,11,13-16,21,30,32-33H,10,12H2,1-4H3
Mol Wt
490.5520000000002
Smiles
CC(=CC(C1=C(C=CC(=C1)C(=O)OC)O)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC)C
Mol Log P
5.512200000000006
In Ch Ikey
UWDJCYWVPNETPR-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/17430.mol2
Reference
3702
Num Hdonors
3
Drug Likeness
0.206
Num Hacceptors
7
Isomeric Smiles
CC(=CC(C1=C(C=CC(=C1)C(=O)OC)O)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC)C
Canonical Smiles
CC(=CC(C1=C(C=CC(=C1)C(=O)OC)O)C2=C(C=C(C(=C2O)C(=O)CCC3=CC=CC=C3)O)OC)C
Herb Alias Names
methyl 3-[1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-enyl]-4-hydroxybenzoateMethyl 3-((1R)-1-(2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl)-3-methylbut-2-en-1-yl)-4-hydroxybenzoic acidmethyl 3-(1-(2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl)-3-methylbut-2-enyl)-4-hydroxybenzoateMethyl 3-[(1R)-1-[2,4-dihydroxy-6-methoxy-3-(3-phenylpropanoyl)phenyl]-3-methylbut-2-en-1-yl]-4-hydroxybenzoic acidCHEMBL486010CHEBI:185620LMPK12120474155023-54-4
Molecular Weight
490.200
Molecular Weight
490.5 g/mol
Molecular Formula
C29H30O7
Molecular Formula
C29H30O7
Molecular Formula
C29H30O7
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.946
Quantitative Estimate Of Drug Likeness（Qed）
0.206