ITCMDBv1
IngredientID 16545

Delcosine

C24H39NO7

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16545
Core Entity Id
21559
Source Entity Count
1
Preferred Name
Delcosine
Name En
Pubchem Id
118984352
Smiles Canonical
C1([H])([H])[C@]([H])(O[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@](O[H])([C@@](O[H])(C([H])([H])[C@]4([H])OC([H])([H])[H])[C@@]([H])([C@@]([H])(O[H])[C@]4([H])C5([H])[H])[C@@]25[H ])[C@@]6([H])OC([H])([H])[H])[C@@]6([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]
Molecular Formula
C24H39NO7
Molecular Weight
453.5760
Inchikey
BMZNJVXOLCBDPZ-AXCJZLSHSA-N
Inchi
InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22-,23+,24-/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC
Cas Id
545-56-2
Ob Score
13.7360
Mol Logp
-0.3831
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.4460
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Delcosine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delcosine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delcosine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delcosine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
强固飞燕草;小草乌;飞燕草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIANG GU FEI YAN CAO;XIAO CAO WU;FEI YAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Consolidated Larkspur*;Yunnan Larkspur;Rocket Consolida
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
545-56-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
545-56-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C08676
Role
alias
Source
HERB_v2
Preferred
No
Name
C08676
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4381
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4381
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094356
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094356
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106363
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106363
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

强固飞燕草;小草乌;飞燕草QIANG GU FEI YAN CAO;XIAO CAO WU;FEI YAN CAOConsolidated Larkspur*;Yunnan Larkspur;Rocket Consolida(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol545-56-2C08676CHEBI:4381NS00094356Q27106363

Cross References

Trusted external identifiers retained for this final record.

Cas
545-56-2
Herb
HBIN023122
Npass
NPC2986
Tcmid
5003
Tcm Id
5078
Pub Chem
118984352441725
Tcmbank
TCMBANKIN052695TCMBANKIN061236
Etcm Ingredient
Delcosine
Itcmdb Generated
ITX-INGREDIENT-2F3347F28138ITX-INGREDIENT-9F3D6F410CAC

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-15(26)23-13-8-12-14(31-3)9-22(28,16(13)17(12)27)24(29,20(23)25)19(32-4)18(21)23/h12-20,26-29H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20?,21+,22-,23+,24-/m1/s1
Mol Wt
453.5760000000002
Cas Id
545-56-2
Smiles
C1([H])([H])[C@]([H])(O[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@](O[H])([C@@](O[H])(C([H])([H])[C@]4([H])OC([H])([H])[H])[C@@]([H])([C@@]([H])(O[H])[C@]4([H])C5([H])[H])[C@@]25[H ])[C@@]6([H])OC([H])([H])[H])[C@@]6([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)COC
Mol Log P
-0.3830999999999976
In Ch Ikey
BMZNJVXOLCBDPZ-AXCJZLSHSA-N
Ob Score
13.735991
Tcm Name
强固飞燕草;小草乌;飞燕草
Tcm Name2
QIANG GU FEI YAN CAO;XIAO CAO WU;FEI YAN CAO
Mol2 Path
/TCM_database/2003_3d_all/2103.mol2
Reference
6, 16, 658
Num Hdonors
4
Tcm Name En
Consolidated Larkspur*;Yunnan Larkspur;Rocket Consolida
Drug Likeness
0.446
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)COC
Herb Alias Names
C08676545-56-2(1S,2R,3R,4S,5S,6S,8R,9S,13S,16S,17R,18S)-11-Ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrolCHEBI:4381NS00094356Q27106363
Molecular Weight
453.270
Molecular Weight
453.6 g/mol
Molecular Formula
C24H39NO7
Molecular Formula
C24H39NO7
Molecular Formula
C24H39NO7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.054
Quantitative Estimate Of Drug Likeness（Qed）
0.446