ITCMDBv1
IngredientID 19204

Finaconitine

C33H46N2O10

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19204
Core Entity Id
24525
Source Entity Count
1
Preferred Name
Finaconitine
Name En
Pubchem Id
441733
Smiles Canonical
CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4(C5(C6OC)O)O)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C
Molecular Formula
C33H46N2O10
Molecular Weight
630.7350
Inchikey
IUJWSEFNAUXHTB-PEOOALOTSA-N
Inchi
InChI=1S/C33H46N2O10/c1-6-35-16-28(17-45-26(37)19-9-7-8-10-21(19)34-18(2)36)12-11-24(43-4)32-23(28)15-29(38,27(32)35)30(39)14-22(42-3)20-13-31(32,40)33(30,41)25(20)44-5/h7-10,20,22-25,27,38-41H,6,11-17H2,1-5H3,(H,34,36)/t20-,22+,23-,24+,25+,27?,28+,29-,30+,31-,32+,33+/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5([C@H]6OC)O)O)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C
Cas Id
Ob Score
Mol Logp
0.6990
Num H Donors
5
Num H Acceptors
11
Num Rotatable Bonds
8
Drug Likeness
0.2570
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Finaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Finaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Finaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
finaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
81161-27-5
Role
alias
Source
HERB_v2
Preferred
No
Name
81161-27-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08684
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08684
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5061
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5061
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70282710
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70282710
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331616
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70331616
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(2-((((1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methoxy)carbonyl)phenyl)ethanimidate
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[2-({[(1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106635
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106635
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

81161-27-5C08684CHEBI:5061DTXCID70282710DTXSID70331616N-(2-((((1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methoxy)carbonyl)phenyl)ethanimidateN-[2-({[(1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidateQ27106635[(1R,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026502
Npass
NPC307136
Tcmid
7799
Tcm Id
226404359
Pub Chem
441733
Tcmbank
TCMBANKIN038217
Etcm Ingredient
Finaconitine
Itcmdb Generated
ITX-INGREDIENT-66DCE00831ED

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C33H46N2O10/c1-6-35-16-28(17-45-26(37)19-9-7-8-10-21(19)34-18(2)36)12-11-24(43-4)32-23(28)15-29(38,27(32)35)30(39)14-22(42-3)20-13-31(32,40)33(30,41)25(20)44-5/h7-10,20,22-25,27,38-41H,6,11-17H2,1-5H3,(H,34,36)/t20-,22+,23-,24+,25+,27?,28+,29-,30+,31-,32+,33+/m1/s1
Mol Wt
630.7350000000002
Smiles
CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4(C5(C6OC)O)O)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C
Mol Log P
0.6990000000000023
In Ch Ikey
IUJWSEFNAUXHTB-PEOOALOTSA-N
Mol2 Path
/TCM_database/2003_3d_all/3083.mol2
Reference
658
Num Hdonors
5
Drug Likeness
0.257
Num Hacceptors
11
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@]4([C@@]5([C@H]6OC)O)O)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)(C5(CC(C6CC4(C5(C6OC)O)O)OC)O)O)OC)COC(=O)C7=CC=CC=C7NC(=O)C
Herb Alias Names
81161-27-5DTXSID70331616C08684[(1R,2R,3R,4S,5R,6S,8S,9R,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-acetamidobenzoateN-(2-((((1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methoxy)carbonyl)phenyl)ethanimidateN-[2-({[(1R,2R,3R,4S,5R,6S,8S,9R,10S,13S,16S,17R)-11-ethyl-2,3,8,9-tetrahydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]ethanimidateCHEBI:5061DTXCID70282710Q27106635
Molecular Weight
630.320
Molecular Weight
630.7 g/mol
Molecular Formula
C33H46N2O10
Molecular Formula
C33H46N2O10
Molecular Formula
C33H46N2O10
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.953
Quantitative Estimate Of Drug Likeness（Qed）
0.257