ITCMDBv1
IngredientID 16550

Delphamine

C24H39NO7

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 4Ingredient: 1Links: 4
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16550
Core Entity Id
21564
Source Entity Count
1
Preferred Name
Delphamine
Name En
Pubchem Id
120726
Smiles Canonical
C1([H])([H])[C@@](O[H])([H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@](O[H])([C@]4(O[H])[C@]([C@](O[H])([H])[C@]([C@@]([H])(OC([H])([H])[H])C4([H])[H])([H])C5([H])[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-BEHOQNKPSA-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@@]([C@H]31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC
Cas Id
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
Delphamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delphamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delphamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delphamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delphamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
飞燕草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FEI YAN CAO; QIANG GU YAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rocket Consolida
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
310MTB41FE
Role
alias
Source
itcmdb_public
Preferred
No
Name
310MTB41FE
Role
alias
Source
HERB_v2
Preferred
No
Name
545-56-2
Role
alias
Source
HERB_v2
Preferred
No
Name
545-56-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DELCOSINE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
DELCOSINE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Delcosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Delcosin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delcosine
Role
alias
Source
HERB_v2
Preferred
No
Name
Delcosine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Iliensine
Role
alias
Source
HERB_v2
Preferred
No
Name
Iliensine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lucaconine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lucaconine
Role
alias
Source
HERB_v2
Preferred
No
Name
Takao base I
Role
alias
Source
HERB_v2
Preferred
No
Name
Takao base I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Takawo bsae I
Role
alias
Source
HERB_v2
Preferred
No
Name
Takawo bsae I
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

飞燕草FEI YAN CAO; QIANG GU YAN CAORocket Consolida310MTB41FE545-56-2DELCOSINE [MI]DelcosinDelcosineIliensineLucaconineTakao base ITakawo bsae I

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023127
Npass
NPC6047
Tcmid
25931
Tcmsp
MOL002386
Sym Map
SMIT04638SMIT19005
Pub Chem
120726145925533
Tcmbank
TCMBANKIN055654
Etcm Ingredient
Delphamine
Itcmdb Generated
ITX-INGREDIENT-6880E6C9E7F3ITX-INGREDIENT-AECA498D254F

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
Smiles
C1([H])([H])[C@@](O[H])([H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@@](O[H])([C@]4(O[H])[C@]([C@](O[H])([H])[C@]([C@@]([H])(OC([H])([H])[H])C4([H])[H])([H])C5([H])[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]
Mol Log P
-0.3830999999999976
Version
v1,v2
In Ch Ikey
BMZNJVXOLCBDPZ-BEHOQNKPSA-N
Ob Score
13.7359910813.736
Suppress
1
Tcm Name
飞燕草
Tcm Name2
FEI YAN CAO; QIANG GU YAN CAO
Mol2 Path
/TCM_database/2003_3d_all/2105.mol2
Reference
658
Num Hdonors
4
Tcm Name En
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@@]([C@H]31)([C@]5(C[C@@H](C6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)O)COC
Molecule Weight
453.64
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)O)COC
Herb Alias Names
LucaconineDelcosinIliensineTakao base IDelcosine310MTB41FETakawo bsae I545-56-2DELCOSINE [MI]
Molecular Weight
453.270
Molecular Formula
C24H39NO7
Molecular Formula
C24H39NO7
Molecular Formula
C24H39NO7
Num Rotatable Bonds
5
Link Ingredient Id
4638.0
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.446