ITCMDBv1
IngredientID 35080

Thalidezine

C38H42N2O7

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Relationship Network

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35080
Core Entity Id
42177
Source Entity Count
1
Preferred Name
Thalidezine
Name En
Pubchem Id
320711
Smiles Canonical
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC
Molecular Formula
C38H42N2O7
Molecular Weight
638.7610
Inchikey
UYNHKOIUEXICNQ-UHFFFAOYSA-N
Inchi
InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)17-22-7-10-25(11-8-22)46-32-19-23(9-12-30(32)42-3)18-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3
Isomeric Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC
Cas Id
18251-36-0
Ob Score
21.5035
Mol Logp
6.8680
Num H Donors
1
Num H Acceptors
9
Num Rotatable Bonds
4
Drug Likeness
0.2580
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Thalidezine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalidezine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalidezine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thalidezine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
thalidezine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18251-36-0
Role
alias
Source
HERB_v2
Preferred
No
Name
18251-36-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AK687395
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032946265
Role
alias
Source
TCMBank
Preferred
No
Name
DA-58471
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-58471
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70264470
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70264470
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20313346
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20313346
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC269188
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC269188
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalidesine
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC139836561
Role
alias
Source
TCMBank
Preferred
No
Name
thalifarazine
Role
alias
Source
TCMBank
Preferred
No
Name
Isothalidezine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
isothalidezine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman-5-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
64924-28-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Berbaman-5-ol, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, (1beta,1'beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80983504
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

18251-36-09,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-19-olAK687395AKOS032946265DA-58471DTXCID70264470DTXSID20313346NSC269188ThalidesineZINC139836561thalifarazineIsothalidezine6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman-5-ol64924-28-3Berbaman-5-ol, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, (1beta,1'beta)-DTXSID80983504

Cross References

Trusted external identifiers retained for this final record.

Cas
18251-36-064924-28-3
Herb
HBIN046190HBIN031298
Tcmid
21237
Tcmsp
MOL008812MOL008791
Sym Map
SMIT00743SMIT10014
Tcm Id
207392074024021517
Pub Chem
32071156843407
Tcmbank
TCMBANKIN014914TCMBANKIN007777
Etcm Ingredient
Thalidezineisothalidezine
Itcmdb Generated
ITX-INGREDIENT-8A5005D367C8ITX-INGREDIENT-833A34E1C5FC

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)17-22-7-10-25(11-8-22)46-32-19-23(9-12-30(32)42-3)18-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3
Mol Wt
638.7610000000004
Cas Id
18251-36-0
Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC
Mol Log P
6.868000000000009
Version
v1,v2
In Ch Ikey
UYNHKOIUEXICNQ-UHFFFAOYSA-N
Ob Score
21.5035419321.50354221.504
Suppress
0
Num Hdonors
1
Drug Likeness
0.258
Num Hacceptors
9
Isomeric Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC
Molecule Weight
682.88
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)O)OC)OC
Herb Alias Names
18251-36-09,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-19-olDTXSID203133469,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.18,12.114,18.027,31.022,33)hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaen-19-olDTXCID70264470NSC269188NSC-269188DA-58471
Molecular Weight
682.330
Molecular Weight
638.75
Molecule Formula
C38H42N2O7
Molecular Formula
C40H46N2O8
Molecular Formula
C38H42N2O7
Molecular Formula
C38H42N2O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.194