ITCMDBv1
IngredientID 35118

Thalrugosaminine

C39H44N2O7

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35118
Core Entity Id
42220
Source Entity Count
1
Preferred Name
Thalrugosaminine
Name En
Pubchem Id
321938
Smiles Canonical
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)C=C5)OC
Molecular Formula
C39H44N2O7
Molecular Weight
652.7880
Inchikey
HKAAPKXOAPZXLY-UHFFFAOYSA-N
Inchi
InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)19-24-10-13-31(42-3)33(20-24)47-26-11-8-23(9-12-26)18-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3
Isomeric Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)C=C5)OC
Cas Id
22226-73-9
Ob Score
31.8926
Mol Logp
7.1710
Num H Donors
0
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.2230
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Thalrugosaminine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalrugosaminine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalrugosaminine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalrugosaminine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
thalrugosaminine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Thalrugosaminine
Role
alias
Source
TCMBank
Preferred
No
Name
22226-73-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
22226-73-9
Role
alias
Source
TCMBank
Preferred
No
Name
22226-73-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,6',7,12'-Pentamethoxy-2,2'-dimethyloxyacanthan
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,6',7,12'-Pentamethoxy-2,2'-dimethyloxyacanthan
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,19,20,21,25-pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,19,20,21,25-pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaene
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514861
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514861
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00944874
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00944874
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC277172
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC277172
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20722
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20722
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC161527600
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Thalrugosaminine22226-73-95,6,6',7,12'-Pentamethoxy-2,2'-dimethyloxyacanthan6,19,20,21,25-pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaeneAKOS037514861DTXSID00944874NSC277172SCHEMBL20722ZINC161527600

Cross References

Trusted external identifiers retained for this final record.

Cas
22226-73-9
Herb
HBIN046228
Tcmid
21252
Tcmsp
MOL008829
Sym Map
SMIT00744
Tcm Id
207852078620787207882078924029507
Pub Chem
3219385321919
Tcmbank
TCMBANKIN023046
Etcm Ingredient
Thalrugosaminine
Itcmdb Generated
ITX-INGREDIENT-A9B3813431FE

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)19-24-10-13-31(42-3)33(20-24)47-26-11-8-23(9-12-26)18-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3
Mol Wt
652.7880000000004
Cas Id
22226-73-9
Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)C=C5)OC
Mol Log P
7.171000000000009
Version
v1,v2
In Ch Ikey
HKAAPKXOAPZXLY-UHFFFAOYSA-N
Ob Score
31.89260531.8926054431.893
Suppress
0
Num Hdonors
0
Drug Likeness
0.223
Num Hacceptors
9
Isomeric Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)C=C5)OC
Molecule Weight
652.85
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)C=C5)OC
Herb Alias Names
22226-73-96,19,20,21,25-pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaene6,19,20,21,25-pentamethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo(22.6.2.29,12.13,7.114,18.027,31.022,33)hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaeneSCHEMBL20722DTXSID00944874NSC277172AKOS037514861NSC-2771725,6,6',7,12'-Pentamethoxy-2,2'-dimethyloxyacanthan
Molecular Weight
652.310
Molecular Weight
652.78
Molecule Formula
C39H44N2O7
Molecular Formula
C39H44N2O7
Molecular Formula
C39H44N2O7
Molecular Formula
C39H44N2O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.223