Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16548
- Core Entity Id
- 21562
- Source Entity Count
- 1
- Preferred Name
- Delectinine
- Name En
- Pubchem Id
- 124201446
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)CO
- Molecular Formula
- C24H39NO7
- Molecular Weight
- 453.5760
- Inchikey
- NCFXPSTWPUGLEA-ALJLKSQESA-N
- Inchi
- InChI=1S/C24H39NO7/c1-5-25-10-21(11-26)7-6-15(31-3)23-13-8-12-14(30-2)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]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)CO
- Cas Id
- Ob Score
- 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
Delectinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delectinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delectinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
delectinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
58480-82-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
58480-82-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-7,8,14-triol, 20-ethyl-4-(hydroxymethyl)-1,6,16-trimethoxy-, (1alpha,6beta,14alpha,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-7,8,14-triol, 20-ethyl-4-(hydroxymethyl)-1,6,16-trimethoxy-, (1alpha,6beta,14alpha,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
O14-Demethyllycoctonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
O14-Demethyllycoctonine
Role
alias
Source
HERB_v2
Preferred
No
Name
O4-Demethylbrowniine
Role
alias
Source
HERB_v2
Preferred
No
Name
O4-Demethylbrowniine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
58480-82-3Aconitane-7,8,14-triol, 20-ethyl-4-(hydroxymethyl)-1,6,16-trimethoxy-, (1alpha,6beta,14alpha,16beta)-O14-DemethyllycoctonineO4-Demethylbrowniine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023125
Tcmid
5005
Pub Chem
124201446
Tcmbank
TCMBANKIN045567
Etcm Ingredient
Delectinine
Itcmdb Generated
ITX-INGREDIENT-18AF17C77DC3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H39NO7/c1-5-25-10-21(11-26)7-6-15(31-3)23-13-8-12-14(30-2)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
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)CO
Mol Log P
-0.3830999999999975
In Ch Ikey
NCFXPSTWPUGLEA-ALJLKSQESA-N
Mol2 Path
/TCM_database/2007_3d_all/05006.mol2
Reference
2190
Num Hdonors
4
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]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)OC)OC)CO
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)CO
Herb Alias Names
O4-DemethylbrowniineO14-Demethyllycoctonine58480-82-3Aconitane-7,8,14-triol, 20-ethyl-4-(hydroxymethyl)-1,6,16-trimethoxy-, (1alpha,6beta,14alpha,16beta)-
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)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.446