Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31036
- Core Entity Id
- 37681
- Source Entity Count
- 1
- Preferred Name
- Puberaconitine
- Name En
- Pubchem Id
- 101611194
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O
- Molecular Formula
- C36H50N2O11
- Molecular Weight
- 686.7990
- Inchikey
- CBLCGZHNLSSEEU-PKCJHRHRSA-N
- Inchi
- InChI=1S/C36H50N2O11/c1-6-38-17-33(18-49-31(42)19-9-7-8-10-22(19)37-25(39)11-12-26(40)41)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)38)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H,37,39)(H,40,41)/t20?,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35?,36?/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O
- Cas Id
- 69787-06-0
- Ob Score
- Mol Logp
- 1.9390
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Puberaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Puberaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Puberaconitine
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
69787-06-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
69787-06-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-7,8-diol, 4-(((2-((3-carboxy-1-oxopropyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-7,8-diol, 4-(((2-((3-carboxy-1-oxopropyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
牛扁NIU BIANPuberulent Monkshood69787-06-0Aconitane-7,8-diol, 4-(((2-((3-carboxy-1-oxopropyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-
Cross References
Trusted external identifiers retained for this final record.
Cas
69787-06-0
Herb
HBIN041231
Tcmid
18153
Tcm Id
1477
Pub Chem
101611194155334
Tcmbank
TCMBANKIN038978
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H50N2O11/c1-6-38-17-33(18-49-31(42)19-9-7-8-10-22(19)37-25(39)11-12-26(40)41)14-13-24(46-3)35-21-15-20-23(45-2)16-34(43,27(21)28(20)47-4)36(44,32(35)38)30(48-5)29(33)35/h7-10,20-21,23-24,27-30,32,43-44H,6,11-18H2,1-5H3,(H,37,39)(H,40,41)/t20?,21-,23+,24+,27-,28+,29-,30+,32?,33+,34-,35?,36?/m1/s1
Mol Wt
686.7990000000002
Cas Id
69787-06-0
Mol Log P
1.939000000000002
In Ch Ikey
CBLCGZHNLSSEEU-PKCJHRHRSA-N
Tcm Name
牛扁
Tcm Name2
NIU BIAN
Mol2 Path
/TCM_database/2007_3d_all/18167.mol2
Reference
660
Num Hdonors
4
Tcm Name En
Puberulent Monkshood
Drug Likeness
0.236
Num Hacceptors
11
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H](C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)O
Herb Alias Names
69787-06-0Aconitane-7,8-diol, 4-(((2-((3-carboxy-1-oxopropyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-
Molecular Weight
686.79
Molecular Formula
C36H50N2O11
Num Rotatable Bonds
12