Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33063
- Core Entity Id
- 39943
- Source Entity Count
- 1
- Preferred Name
- Senbusine a
- Name En
- Pubchem Id
- 100930481
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)O)O)COC
- Molecular Formula
- C23H37NO6
- Molecular Weight
- 423.5500
- Inchikey
- FNRMXORIKJLSGX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H37NO6/c1-4-24-9-21(10-29-2)6-5-14(25)23-12-7-11-13(30-3)8-22(28,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-28H,4-10H2,1-3H3
- Isomeric Smiles
- CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)O)O)COC
- Cas Id
- Ob Score
- 22.2640
- Mol Logp
- -0.1521
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Senbusine A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Senbusine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Senbusine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Senbusine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Senbusine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Senbusine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
瓜叶乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUA YE WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hemsley Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
20-ethyl-16-methoxy-4-(methoxymethyl)aconitane-1,6,8,14-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
20-ethyl-16-methoxy-4-(methoxymethyl)aconitane-1,6,8,14-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-Demethylneoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-O-Demethylneoline
Role
alias
Source
HERB_v2
Preferred
No
Name
82202-95-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
82202-95-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-1,6,8,14-tetrol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, (1alpha,6alpha,14alpha,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-1,6,8,14-tetrol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, (1alpha,6alpha,14alpha,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301002545
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301002545
Role
alias
Source
HERB_v2
Preferred
No
Name
senbusine a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
瓜叶乌头GUA YE WU TOUHemsley Monkshood20-ethyl-16-methoxy-4-(methoxymethyl)aconitane-1,6,8,14-tetrol6-O-Demethylneoline82202-95-7Aconitane-1,6,8,14-tetrol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, (1alpha,6alpha,14alpha,16beta)-DTXSID301002545
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043684
Npass
NPC138719
Tcmid
19687
Tcmsp
MOL002402
Sym Map
SMIT04651
Tcm Id
104019277
Pub Chem
10093048115804820056299
Tcmbank
TCMBANKIN047849
Etcm Ingredient
Senbusine A
Itcmdb Generated
ITX-INGREDIENT-0913A4BCE108
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients
In Ch I
InChI=1S/C23H37NO6/c1-4-24-9-21(10-29-2)6-5-14(25)23-12-7-11-13(30-3)8-22(28,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-28H,4-10H2,1-3H3
Mol Wt
423.5500000000002
Mol Log P
-0.1520999999999979
Version
v1,v2
In Ch Ikey
FNRMXORIKJLSGX-UHFFFAOYSA-N
Ob Score
22.26422.2643489522.264349
Suppress
0
Tcm Name
瓜叶乌头
Tcm Name2
GUA YE WU TOU
Mol2 Path
/TCM_database/2007_3d_all/19702.mol2
Reference
2208
Num Hdonors
4
Tcm Name En
Hemsley Monkshood
Drug Likeness
0.499
Num Hacceptors
7
Isomeric Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)O)O)COC
Molecule Weight
423.61
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)O)O)COC
Herb Alias Names
82202-95-76-O-DemethylneolineAconitane-1,6,8,14-tetrol, 20-ethyl-16-methoxy-4-(methoxymethyl)-, (1alpha,6alpha,14alpha,16beta)-DTXSID30100254520-ethyl-16-methoxy-4-(methoxymethyl)aconitane-1,6,8,14-tetrol
Molecular Weight
423.260
Molecular Weight
423.5 g/mol
Molecule Formula
C23H37NO6
Molecular Formula
C23H37NO6
Molecular Formula
C23H37NO6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.422
Quantitative Estimate Of Drug Likeness（Qed）
0.499