Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31035
- Core Entity Id
- 37680
- Source Entity Count
- 1
- Preferred Name
- Puberaconitidine
- Name En
- Pubchem Id
- 158538
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O
- Molecular Formula
- C37H52N2O11
- Molecular Weight
- 700.8260
- Inchikey
- PFBAICRBYGSZFK-MDMGGZJCSA-N
- Inchi
- InChI=1S/C37H52N2O11/c1-7-39-18-34(19-50-32(43)20-10-8-9-11-23(20)38-26(40)12-13-27(41)42)15-14-25(46-3)36-22-16-21-24(45-2)17-35(49-6,28(22)29(21)47-4)37(44,33(36)39)31(48-5)30(34)36/h8-11,21-22,24-25,28-31,33,44H,7,12-19H2,1-6H3,(H,38,40)(H,41,42)/t21?,22?,24-,25?,28?,29?,30+,31?,33?,34-,35+,36?,37?/m0/s1
- Isomeric Smiles
- CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5931
- Num H Donors
- 3
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.2590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Puberaconitidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Puberaconitidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Puberaconitidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
牛扁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIU BIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Puberulent Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-[(2-{[(20-Ethyl-7-hydroxy-1,6,8,14,16-pentamethoxyaconitan-4-yl)methoxy]carbonyl}phenyl)imino]-4-hydroxybutanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2-{[(20-Ethyl-7-hydroxy-1,6,8,14,16-pentamethoxyaconitan-4-yl)methoxy]carbonyl}phenyl)imino]-4-hydroxybutanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
83685-21-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
83685-21-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-4-methanol, 20-ethyl-7-hydroxy-1,6,8,14,16-pentamethoxy-, alpha-(2-((3-carboxy-1-oxopropyl)amino)benzoate), (1alpha,6beta,14alpha,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-4-methanol, 20-ethyl-7-hydroxy-1,6,8,14,16-pentamethoxy-, alpha-(2-((3-carboxy-1-oxopropyl)amino)benzoate), (1alpha,6beta,14alpha,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID801003693
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801003693
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
牛扁NIU BIANPuberulent Monkshood4-[(2-{[(20-Ethyl-7-hydroxy-1,6,8,14,16-pentamethoxyaconitan-4-yl)methoxy]carbonyl}phenyl)imino]-4-hydroxybutanoic acid83685-21-6Aconitane-4-methanol, 20-ethyl-7-hydroxy-1,6,8,14,16-pentamethoxy-, alpha-(2-((3-carboxy-1-oxopropyl)amino)benzoate), (1alpha,6beta,14alpha,16beta)-DTXSID801003693
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041230
Tcmid
18152
Pub Chem
15853842621790
Tcmbank
TCMBANKIN049995
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H52N2O11/c1-7-39-18-34(19-50-32(43)20-10-8-9-11-23(20)38-26(40)12-13-27(41)42)15-14-25(46-3)36-22-16-21-24(45-2)17-35(49-6,28(22)29(21)47-4)37(44,33(36)39)31(48-5)30(34)36/h8-11,21-22,24-25,28-31,33,44H,7,12-19H2,1-6H3,(H,38,40)(H,41,42)/t21?,22?,24-,25?,28?,29?,30+,31?,33?,34-,35+,36?,37?/m0/s1
Mol Wt
700.8260000000002
Mol Log P
2.593100000000002
In Ch Ikey
PFBAICRBYGSZFK-MDMGGZJCSA-N
Tcm Name
牛扁
Tcm Name2
NIU BIAN
Mol2 Path
/TCM_database/2007_3d_all/18166.mol2
Reference
660
Num Hdonors
3
Tcm Name En
Puberulent Monkshood
Drug Likeness
0.259
Num Hacceptors
11
Isomeric Smiles
CCN1C[C@@]2(CCC(C34[C@@H]2C(C(C31)([C@]5(C[C@@H](C6CC4C5C6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)OC)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O
Herb Alias Names
83685-21-6Aconitane-4-methanol, 20-ethyl-7-hydroxy-1,6,8,14,16-pentamethoxy-, alpha-(2-((3-carboxy-1-oxopropyl)amino)benzoate), (1alpha,6beta,14alpha,16beta)-DTXSID8010036934-[(2-{[(20-Ethyl-7-hydroxy-1,6,8,14,16-pentamethoxyaconitan-4-yl)methoxy]carbonyl}phenyl)imino]-4-hydroxybutanoic acid
Molecular Weight
700.8 g/mol
Molecular Formula
C37H52N2O11
Num Rotatable Bonds
13