ITCMDBv1
IngredientID 16579

Delsoline

C25H41NO7

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Relationship Network

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16579
Core Entity Id
21597
Source Entity Count
1
Preferred Name
Delsoline
Name En
Pubchem Id
131674018
Smiles Canonical
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)COC
Molecular Formula
C25H41NO7
Molecular Weight
467.6030
Inchikey
JVBLTQQBEQQLEV-YAEAOFIFSA-N
Inchi
InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/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]6OC)OC)O)O)OC)O)COC
Cas Id
509-18-2
Ob Score
17.2270
Mol Logp
0.2710
Num H Donors
3
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.5120
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Delsoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delsoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delsoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delsoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delsoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
509-18-2
Role
alias
Source
HERB_v2
Preferred
No
Name
509-18-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
BPBio1_000855
Role
alias
Source
itcmdb_public
Preferred
No
Name
BPBio1_000855
Role
alias
Source
HERB_v2
Preferred
No
Name
BSPBio_000777
Role
alias
Source
HERB_v2
Preferred
No
Name
BSPBio_000777
Role
alias
Source
itcmdb_public
Preferred
No
Name
Belsoline
Role
alias
Source
HERB_v2
Preferred
No
Name
Belsoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4385
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4385
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1242534
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1242534
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002153949
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002153949
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick3_000679
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick3_000679
Role
alias
Source
itcmdb_public
Preferred
No
Name
delsoline
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triol509-18-2BPBio1_000855BSPBio_000777BelsolineCHEBI:4385CHEMBL1242534MLS002153949Prestwick3_000679

Cross References

Trusted external identifiers retained for this final record.

Cas
509-18-2
Herb
HBIN023161
Tcmid
5034
Tcmsp
MOL002390
Sym Map
SMIT04642SMIT14972
Tcm Id
199111991222350223515073
Pub Chem
13167401813770507315472384415558869200548844417274465593760207520671396471454486737596837632399392118
Tcmbank
TCMBANKIN006051
Etcm Ingredient
Delsoline
Itcmdb Generated
ITX-INGREDIENT-6D274833ABB3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(28,17(14)18(13)32-4)25(29,21(24)26)20(33-5)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21?,22+,23-,24+,25-/m1/s1
Mol Wt
467.6030000000002
Cas Id
509-18-2
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)COC
Mol Log P
0.2710000000000021
Version
v1,v2
In Ch Ikey
JVBLTQQBEQQLEV-YAEAOFIFSA-N
Ob Score
17.22717.2274117.22741041
Suppress
1
Num Hdonors
3
Drug Likeness
0.512
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]6OC)OC)O)O)OC)O)COC
Molecule Weight
467.67
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)O)COC
Herb Alias Names
509-18-2Prestwick3_000679BelsolineBSPBio_000777MLS002153949CHEBI:4385(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-4,6,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,9,16-triolBPBio1_000855CHEMBL1242534
Molecular Weight
467.290
Molecular Weight
467.6
Molecule Formula
C25H41NO7
Molecular Formula
C25H41NO7
Molecular Formula
C25H41NO7
Molecular Formula
C25H41NO7
Num Rotatable Bonds
6
Link Ingredient Id
4642.0
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.512