ITCMDBv1
IngredientID 16609

Deltaline

C27H41NO8

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Herb: 10Ingredient: 1Target: 2Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16609
Core Entity Id
21631
Source Entity Count
1
Preferred Name
Deltaline
Name En
Pubchem Id
134692456
Smiles Canonical
CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C
Molecular Formula
C27H41NO8
Molecular Weight
507.6240
Inchikey
DTTPWCNKTMQMTE-DZZCPBQSSA-N
Inchi
InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27-/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C
Cas Id
Ob Score
Mol Logp
1.3499
Num H Donors
1
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.5530
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Deltaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deltaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Deltaline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deltaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
deltaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,2S,3S,4S,5R,6S,8R,12S,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo(10.7.2.12,5.01,13.03,8.08,12.016,20)docosan-21-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-ethyl-10-hydroxy-1alpha,14alpha,16beta-trimethoxy-4-methyl-7,8-[methylenebis(oxy)]aconitan-6beta-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-ethyl-10-hydroxy-1alpha,14alpha,16beta-trimethoxy-4-methyl-7,8-[methylenebis(oxy)]aconitan-6beta-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
6836-11-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6836-11-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-6,10-diol, 20-ethyl-4-methyl-7,8-(methylenebis(oxy))-, 1,14,16-trimethoxy-, 6-acetate, (1-alpha,6-beta,14-alpha,16-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-6,10-diol, 20-ethyl-4-methyl-7,8-(methylenebis(oxy))-, 1,14,16-trimethoxy-, 6-acetate, (1-alpha,6-beta,14-alpha,16-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4387
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4387
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphelatine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphelatine
Role
alias
Source
HERB_v2
Preferred
No
Name
Eldeline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eldeline
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC624745
Role
alias
Source
TCMBank
Preferred
No
Name
[(1R,2S,3S,4S,5R,6S,8R,12S,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1R,2S,3S,4S,5R,6S,8R,12S,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo(10.7.2.12,5.01,13.03,8.08,12.016,20)docosan-21-yl) acetate20-ethyl-10-hydroxy-1alpha,14alpha,16beta-trimethoxy-4-methyl-7,8-[methylenebis(oxy)]aconitan-6beta-yl acetate6836-11-9Aconitane-6,10-diol, 20-ethyl-4-methyl-7,8-(methylenebis(oxy))-, 1,14,16-trimethoxy-, 6-acetate, (1-alpha,6-beta,14-alpha,16-beta)-CHEBI:4387DelphelatineEldelineNSC624745[(1R,2S,3S,4S,5R,6S,8R,12S,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023207
Tcmid
5035
Sym Map
SMIT14973
Tcm Id
22354223555059
Pub Chem
13469245613903502013929183614615950616553744172845105098546042892854547
Tcmbank
TCMBANKIN036216
Etcm Ingredient
Deltaline
Itcmdb Generated
ITX-INGREDIENT-5C23824D7E3E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22?,23+,24+,25-,26-,27-/m1/s1
Mol Wt
507.6240000000004
Smiles
CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C
Mol Log P
1.349900000000002
Version
v1,v2
In Ch Ikey
DTTPWCNKTMQMTE-DZZCPBQSSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.553
Num Hacceptors
9
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@]4([C@@H]6[C@H]7OC)O)OC)OCO5)OC(=O)C)OC)C
Canonical Smiles
CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4(C6C7OC)O)OC)OCO5)OC(=O)C)OC)C
Herb Alias Names
DelphelatineCHEBI:4387Eldeline6836-11-9[(1R,2S,3S,4S,5R,6S,8R,12S,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl] acetateAconitane-6,10-diol, 20-ethyl-4-methyl-7,8-(methylenebis(oxy))-, 1,14,16-trimethoxy-, 6-acetate, (1-alpha,6-beta,14-alpha,16-beta)-20-ethyl-10-hydroxy-1alpha,14alpha,16beta-trimethoxy-4-methyl-7,8-[methylenebis(oxy)]aconitan-6beta-yl acetate((1R,2S,3S,4S,5R,6S,8R,12S,16R,19S,20R,21S)-14-ethyl-2-hydroxy-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo(10.7.2.12,5.01,13.03,8.08,12.016,20)docosan-21-yl) acetate20-ethyl-10-hydroxy-1alpha,14alpha,16beta-trimethoxy-4-methyl-7,8-(methylenebis(oxy))aconitan-6beta-yl acetate
Molecular Weight
507.280
Molecular Weight
507.6 g/mol
Molecule Formula
C27H41NO8
Molecular Formula
C27H41NO8
Molecular Formula
C27H41NO8
Molecular Formula
C27H41NO8
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.786
Quantitative Estimate Of Drug Likeness（Qed）
0.553