ITCMDBv1
IngredientID 34456

Talatizamine

C24H39NO5

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Herb: 12Ingredient: 1Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34456
Core Entity Id
41495
Source Entity Count
1
Preferred Name
Talatizamine
Name En
Pubchem Id
102004486
Smiles Canonical
C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@]([H])([C@]4(O[H])[C@@]([H])([C@@]([H])(O[H])[C@@]([H])([C@]([H])(OC([H])([H])[H])C4([H])[H])C5([H])[H] )[C@]25[H])C6([H])[H])[C@@]6([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]
Molecular Formula
C24H39NO5
Molecular Weight
421.5780
Inchikey
BDCURAWBZJMFIK-UHFFFAOYSA-N
Inchi
InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3
Isomeric Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC
Cas Id
20501-56-8
Ob Score
15.5489
Mol Logp
1.5312
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.7020
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Talatisamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Talatizamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Talatisamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Talatisamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Talatisamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Talatisamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Talatizamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Talatizamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Talatizamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Talatizamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
talatisamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
talatizamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
爪盔瓜叶乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHUA KUI GUA YE WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Unguiculate Hemsley Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-Ethyl-1,16-dimethoxy-4-(methoxymethyl)aconitane-8,14-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
20-Ethyl-1,16-dimethoxy-4-(methoxymethyl)aconitane-8,14-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-Ethyl-1-alpha,16-beta-dimethoxy-4-(methoxymethyl)aconitane-8,14-alpha-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-Ethyl-1-alpha,16-beta-dimethoxy-4-(methoxymethyl)aconitane-8,14-alpha-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
20501-56-8
Role
alias
Source
HERB_v2
Preferred
No
Name
20501-56-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC624752
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC624752
Role
alias
Source
TCMBank
Preferred
No
Name
NSC624752
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC624752
Role
alias
Source
SymMap_v2
Preferred
No
Name
Oprea1_414489
Role
alias
Source
HERB_v2
Preferred
No
Name
Oprea1_414489
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_641604
Role
alias
Source
HERB_v2
Preferred
No
Name
Oprea1_641604
Role
alias
Source
itcmdb_public
Preferred
No
Name
Talatisamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Talatisamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Talatizamine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Talatizamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Talatizamine
Role
alias
Source
TCMBank
Preferred
No
Name
Talatizamine
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl-dimethoxy-(methoxymethyl)[?]diol
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl-dimethoxy-(methoxymethyl)[?]diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
talatisamine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Talatisamine爪盔瓜叶乌头ZHUA KUI GUA YE WU TOUUnguiculate Hemsley Monkshood11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol20-Ethyl-1,16-dimethoxy-4-(methoxymethyl)aconitane-8,14-diol20-Ethyl-1-alpha,16-beta-dimethoxy-4-(methoxymethyl)aconitane-8,14-alpha-diol20501-56-8NSC624752Oprea1_414489Oprea1_641604ethyl-dimethoxy-(methoxymethyl)[?]diol

Cross References

Trusted external identifiers retained for this final record.

Cas
20501-56-8
Herb
HBIN045433HBIN045434
Npass
NPC122094
Tcmid
2063423827
Tcmsp
MOL002094MOL002432
Sym Map
SMIT00142SMIT00502
Tcm Id
1928023994664
Pub Chem
1020044861187012091244319913469244914601445714615794715580481915989116394640441761545912254611276575062277130757698052438
Tcmbank
TCMBANKIN004858TCMBANKIN030683TCMBANKIN051592
Etcm Ingredient
TalatisamineTalatizamine
Itcmdb Generated
ITX-INGREDIENT-42979EEEA619ITX-INGREDIENT-5C4C22CC1162ITX-INGREDIENT-8244FAA5A568

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredientsOther ingredients
In Ch I
InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3
Mol Wt
421.5780000000002
Cas Id
20501-56-8
Smiles
C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@]([H])([C@]4(O[H])[C@@]([H])([C@@]([H])(O[H])[C@@]([H])([C@]([H])(OC([H])([H])[H])C4([H])[H])C5([H])[H] )[C@]25[H])C6([H])[H])[C@@]6([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC
Mol Log P
1.531200000000001
Version
v1,v2
In Ch Ikey
BDCURAWBZJMFIK-UHFFFAOYSA-N
Ob Score
15.548911815.54891215.54916.93716.9371369816.937137
Suppress
0
Tcm Name
爪盔瓜叶乌头
Tcm Name2
ZHUA KUI GUA YE WU TOU
Mol2 Path
/TCM_database/2003_3d_all/8045.mol2
Reference
2, 658, 2203, 3171, 4678, 5508
Num Hdonors
2
Tcm Name En
Unguiculate Hemsley Monkshood
Drug Likeness
0.702
Num Hacceptors
6
Isomeric Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC
Molecule Weight
421.64
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC
Herb Alias Names
Talatizamine20501-56-811-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol20-Ethyl-1,16-dimethoxy-4-(methoxymethyl)aconitane-8,14-diolNSC62475220-Ethyl-1-alpha,16-beta-dimethoxy-4-(methoxymethyl)aconitane-8,14-alpha-diolOprea1_414489Oprea1_641604ethyl-dimethoxy-(methoxymethyl)[?]diol
Molecular Weight
421.280
Molecular Weight
421.57
Molecule Formula
C24H39NO5
Molecular Formula
C24H39NO5
Molecular Formula
C24H39NO5
Molecular Formula
C24H39NO5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.4990.934
Quantitative Estimate Of Drug Likeness（Qed）
0.702