ITCMDBv1
IngredientID 35111

Thalmine

C37H40N2O6

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35111
Core Entity Id
42212
Source Entity Count
1
Preferred Name
Thalmine
Name En
Pubchem Id
442366
Smiles Canonical
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
Molecular Formula
C37H40N2O6
Molecular Weight
608.7350
Inchikey
CASHVZNATRNXDE-KYJUHHDHSA-N
Inchi
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
Cas Id
Ob Score
Mol Logp
6.8594
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.2710
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Thalmine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Thalmine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalmine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thalmine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thalmine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalictrum sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(12S,25S)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(12S,25S)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7682-65-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7682-65-7
Role
alias
Source
TCMBank
Preferred
No
Name
7682-65-7
Role
alias
Source
HERB_v2
Preferred
No
Name
7682-65-7
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L9COT
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L9COT
Role
alias
Source
TCMBank
Preferred
No
Name
C09659
Role
alias
Source
HERB_v2
Preferred
No
Name
C09659
Role
alias
Source
SymMap_v2
Preferred
No
Name
C09659
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09659
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9514
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9514
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:9514
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9514
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10331812
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10331812
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10331812
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID10331812
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108421
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108421
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalmine
Role
alias
Source
TCMBank
Preferred
No
Name
Thalmine
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC30726958
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC30726958
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Thalictrum sp(12S,25S)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol7682-65-7AC1L9COTC09659CHEBI:9514DTXSID10331812Q27108421ZINC30726958

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046221
Npass
NPC2706
Tcmid
21248
Sym Map
SMIT17931
Pub Chem
442366
Tcmbank
TCMBANKIN040139

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(42-4)34-20-27(24)29(38)17-23-8-11-31(41-3)33(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(43-5)36(40)37(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1
Mol Wt
608.7350000000004
Mol Log P
6.859400000000011
Version
v1,v2
In Ch Ikey
CASHVZNATRNXDE-KYJUHHDHSA-N
Suppress
0
Tcm Name2
Thalictrum sp
Mol2 Path
/TCM_database/2007_3d_all/21264.mol2
Reference
658
Num Hdonors
1
Drug Likeness
0.271
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
Herb Alias Names
7682-65-7C09659CHEBI:9514DTXSID10331812Q27108421(12S,25S)-5,20,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-4-ol
Molecular Weight
608.7 g/mol
Molecular Formula
C37H40N2O6
Num Rotatable Bonds
3