ITCMDBv1
IngredientID 22089

Indaconitine

C34H47NO10

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22089
Core Entity Id
27737
Source Entity Count
1
Preferred Name
Indaconitine
Name En
Pubchem Id
137706149
Smiles Canonical
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC
Molecular Formula
C34H47NO10
Molecular Weight
629.7470
Inchikey
PHDZNMWTZQPAEW-ZIVNFORMSA-N
Inchi
InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28?,29-,31+,32+,33-,34+/m1/s1
Isomeric Smiles
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC
Cas Id
Ob Score
Mol Logp
1.6773
Num H Donors
2
Num H Acceptors
11
Num Rotatable Bonds
9
Drug Likeness
0.3870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Indaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Indaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Indaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
indaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1ST15198
Role
alias
Source
HERB_v2
Preferred
No
Name
1ST15198
Role
alias
Source
itcmdb_public
Preferred
No
Name
4491-19-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4491-19-4
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(Acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(Acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08691
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08691
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5890
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5890
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50963297
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50963297
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106926
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106926
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1ST151984491-19-48-(Acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoateC08691CHEBI:5890DTXSID50963297Q27106926[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN030083
Tcmid
11010
Pub Chem
137706149441740
Tcmbank
TCMBANKIN039043
Etcm Ingredient
Indaconitine
Itcmdb Generated
ITX-INGREDIENT-EC3DDF461B35

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21-,22+,23+,24-,25+,26+,27-,28?,29-,31+,32+,33-,34+/m1/s1
Mol Wt
629.7470000000002
Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC
Mol Log P
1.677300000000001
In Ch Ikey
PHDZNMWTZQPAEW-ZIVNFORMSA-N
Mol2 Path
/TCM_database/2007_3d_all/11012.mol2
Reference
658, 1521, 3171
Num Hdonors
2
Drug Likeness
0.387
Num Hacceptors
11
Isomeric Smiles
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6(CC4C5C6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC
Herb Alias Names
4491-19-4[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoateC08691CHEBI:5890DTXSID509632971ST15198Q271069268-(Acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate
Molecular Weight
629.320
Molecular Weight
629.7 g/mol
Molecular Formula
C34H47NO10
Molecular Formula
C34H47NO10
Molecular Formula
C34H47NO10
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.962
Quantitative Estimate Of Drug Likeness（Qed）
0.387