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
- 30036
- Core Entity Id
- 36570
- Source Entity Count
- 1
- Preferred Name
- Piperaduncin b
- Name En
- Pubchem Id
- 442455
- Smiles Canonical
- CC(C)(C1C(C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O
- Molecular Formula
- C29H30O8
- Molecular Weight
- 506.5510
- Inchikey
- KGNWKZGVYSTAOX-HOFKKMOUSA-N
- Inchi
- InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1
- Isomeric Smiles
- CC(C)([C@@H]1[C@H](C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.3723
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piperaduncin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Piperaduncin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Piperaduncin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piperaduncin b
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
155023-55-5
Role
alias
Source
HERB_v2
Preferred
No
Name
155023-55-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2'-hydroxy-4'-methoxy-2'-(1-hydroxy-1-methylethyl)-2'',3''-dihy- drofurano(4'',5''-5',6'')-3''-(2-hydroxy-5-methoxycarbonylphenyl)dihydrochalcone
Role
alias
Source
HERB_v2
Preferred
No
Name
2'-hydroxy-4'-methoxy-2'-(1-hydroxy-1-methylethyl)-2'',3''-dihy- drofurano(4'',5''-5',6'')-3''-(2-hydroxy-5-methoxycarbonylphenyl)dihydrochalcone
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09829
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09829
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8234
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8234
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL486612
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL486612
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50331831
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50331831
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120468
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12120468
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108011
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108011
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 4-hydroxy-3-[(2S,3S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydro-1-benzofuran-3-yl]benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 4-hydroxy-3-[(2S,3S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydro-1-benzofuran-3-yl]benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
钩状胡椒GOU ZHUANG HU JIAOHooked Pepper*155023-55-52'-hydroxy-4'-methoxy-2'-(1-hydroxy-1-methylethyl)-2'',3''-dihy- drofurano(4'',5''-5',6'')-3''-(2-hydroxy-5-methoxycarbonylphenyl)dihydrochalconeC09829CHEBI:8234CHEMBL486612DTXSID50331831LMPK12120468Q27108011methyl 4-hydroxy-3-[(2S,3S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydro-1-benzofuran-3-yl]benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040045
Npass
NPC92589
Tcmid
17417
Pub Chem
442455
Tcmbank
TCMBANKIN047547
Etcm Ingredient
Piperaduncin B
Itcmdb Generated
ITX-INGREDIENT-A49D6F91D232
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H30O8/c1-29(2,34)27-23(18-14-17(28(33)36-4)11-13-19(18)30)25-22(35-3)15-21(32)24(26(25)37-27)20(31)12-10-16-8-6-5-7-9-16/h5-9,11,13-15,23,27,30,32,34H,10,12H2,1-4H3/t23-,27-/m0/s1
Mol Wt
506.5510000000002
Mol Log P
4.372300000000006
In Ch Ikey
KGNWKZGVYSTAOX-HOFKKMOUSA-N
Tcm Name
钩状胡椒
Tcm Name2
GOU ZHUANG HU JIAO
Mol2 Path
/TCM_database/2007_3d_all/17431.mol2
Reference
3702
Num Hdonors
3
Tcm Name En
Hooked Pepper*
Drug Likeness
0.304
Num Hacceptors
8
Isomeric Smiles
CC(C)([C@@H]1[C@H](C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O
Canonical Smiles
CC(C)(C1C(C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O
Herb Alias Names
155023-55-5CHEBI:8234methyl 4-hydroxy-3-[(2S,3S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-7-(3-phenylpropanoyl)-2,3-dihydro-1-benzofuran-3-yl]benzoateCHEMBL486612DTXSID50331831LMPK12120468C09829Q271080112'-hydroxy-4'-methoxy-2'-(1-hydroxy-1-methylethyl)-2'',3''-dihy- drofurano(4'',5''-5',6'')-3''-(2-hydroxy-5-methoxycarbonylphenyl)dihydrochalcone
Molecular Weight
506.190
Molecular Weight
506.5 g/mol
Molecular Formula
C29H30O8
Molecular Formula
C29H30O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.850
Quantitative Estimate Of Drug Likeness（Qed）
0.304