Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16551
- Core Entity Id
- 21565
- Source Entity Count
- 1
- Preferred Name
- Delphatine
- Name En
- Pubchem Id
- 185591
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC
- Molecular Formula
- C26H43NO7
- Molecular Weight
- 481.6300
- Inchikey
- FYNCELMSVIDJLX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C26H43NO7/c1-7-27-12-23(13-30-2)9-8-17(32-4)25-15-10-14-16(31-3)11-24(28,18(15)19(14)33-5)26(29,22(25)27)21(34-6)20(23)25/h14-22,28-29H,7-13H2,1-6H3
- Isomeric Smiles
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC
- Cas Id
- Ob Score
- Mol Logp
- 0.9251
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delphatine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delphatine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delphatine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delphatine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
delphatine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-8,9-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-ethyl-1,6,14,16-tetramethoxy-4-(methoxymethyl)aconitane-7,8-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
20-ethyl-1,6,14,16-tetramethoxy-4-(methoxymethyl)aconitane-7,8-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
25488-62-4
Role
alias
Source
HERB_v2
Preferred
No
Name
25488-62-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60948378
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60948378
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-8,9-diol11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol20-ethyl-1,6,14,16-tetramethoxy-4-(methoxymethyl)aconitane-7,8-diol25488-62-4DTXSID60948378
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023128
Npass
NPC239421
Tcmid
5007
Sym Map
SMIT14969
Pub Chem
18559197960151
Tcmbank
TCMBANKIN023655
Etcm Ingredient
Delphatine
Itcmdb Generated
ITX-INGREDIENT-398E993DA131
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H43NO7/c1-7-27-12-23(13-30-2)9-8-17(32-4)25-15-10-14-16(31-3)11-24(28,18(15)19(14)33-5)26(29,22(25)27)21(34-6)20(23)25/h14-22,28-29H,7-13H2,1-6H3
Mol Wt
481.6300000000003
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC
Mol Log P
0.9251000000000021
Version
v1,v2
In Ch Ikey
FYNCELMSVIDJLX-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.555
Num Hacceptors
8
Isomeric Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC
Herb Alias Names
25488-62-411-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-8,9-diol11-ethyl-4,6,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9-diol20-ethyl-1,6,14,16-tetramethoxy-4-(methoxymethyl)aconitane-7,8-diolDTXSID60948378
Molecular Weight
481.300
Molecular Weight
481.6 g/mol
Molecule Formula
C26H43NO7
Molecular Formula
C26H43NO7
Molecular Formula
C26H43NO7
Molecular Formula
C26H43NO7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.555