ITCMDBv1
IngredientID 19079

Falaconitine

C34H47NO10

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19079
Core Entity Id
24386
Source Entity Count
1
Preferred Name
Falaconitine
Name En
Pubchem Id
441732
Smiles Canonical
CCN1CC2(C(CC(C34C2C(C(C31)C5=CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC
Molecular Formula
C34H47NO10
Molecular Weight
629.7470
Inchikey
AWCSAXLOUNZFKK-TUCMIPCLSA-N
Inchi
InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/t19-,22-,23+,24+,25-,26+,27+,28-,29?,30-,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)C5=C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC
Cas Id
Ob Score
Mol Logp
1.9289
Num H Donors
2
Num H Acceptors
11
Num Rotatable Bonds
10
Drug Likeness
0.2910
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Falaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Falaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Falaconitine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Falaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
falaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,3S,4R,5R,6S,9R,10R,13R,14R,16S,17S,18S)-11-Ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadec-7-en-4-yl 3,4-dimethoxybenzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,3S,4R,5R,6S,9R,10R,13R,14R,16S,17S,18S)-11-Ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadec-7-en-4-yl 3,4-dimethoxybenzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
62926-57-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
62926-57-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C08683
Role
alias
Source
HERB_v2
Preferred
No
Name
C08683
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4970
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4970
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID60282709
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID60282709
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10331615
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10331615
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106599
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106599
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3S,4R,5S,6S,9R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] 3,4-dimethoxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3S,4R,5S,6S,9R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] 3,4-dimethoxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,3S,4R,5R,6S,9R,10R,13R,14R,16S,17S,18S)-11-Ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadec-7-en-4-yl 3,4-dimethoxybenzoic acid(1S,2R,3S,4R,5R,6S,9R,10R,13R,14R,16S,17S,18S)-11-Ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadec-7-en-4-yl 3,4-dimethoxybenzoic acid62926-57-2C08683CHEBI:4970DTXCID60282709DTXSID10331615Q27106599[(1S,2R,3S,4R,5S,6S,9R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] 3,4-dimethoxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026342
Npass
NPC296663
Tcmid
7705
Sym Map
SMIT23906
Pub Chem
441732
Tcmbank
TCMBANKIN020069
Etcm Ingredient
Falaconitine
Itcmdb Generated
ITX-INGREDIENT-11C6AEB69519ITX-INGREDIENT-E6293DDC4C7B

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C34H47NO10/c1-8-35-15-32(16-39-2)22(36)13-24(43-6)34-19-14-33(38)23(42-5)12-18(26(29(34)35)27(44-7)28(32)34)25(19)30(33)45-31(37)17-9-10-20(40-3)21(11-17)41-4/h9-12,19,22-30,36,38H,8,13-16H2,1-7H3/t19-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34+/m1/s1
Mol Wt
629.7470000000003
Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5=CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC
Mol Log P
1.928900000000001
Version
v2
In Ch Ikey
AWCSAXLOUNZFKK-TUCMIPCLSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.291
Num Hacceptors
11
Isomeric Smiles
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)C5=C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5=CC(C6(CC4C5C6OC(=O)C7=CC(=C(C=C7)OC)OC)O)OC)OC)OC)O)COC
Herb Alias Names
62926-57-2DTXSID10331615[(1S,2R,3S,4R,5S,6S,9R,13R,14R,16S,17S,18R)-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-7-en-4-yl] 3,4-dimethoxybenzoate(1S,2R,3S,4R,5R,6S,9R,10R,13R,14R,16S,17S,18S)-11-Ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadec-7-en-4-yl 3,4-dimethoxybenzoic acid(1S,2R,3S,4R,5R,6S,9R,10R,13R,14R,16S,17S,18S)-11-Ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadec-7-en-4-yl 3,4-dimethoxybenzoic acidCHEBI:4970DTXCID60282709C08683Q27106599
Molecular Weight
629.320
Molecular Weight
629.7 g/mol
Molecular Formula
C34H47NO10
Molecular Formula
C34H47NO10
Molecular Formula
C34H47NO10
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.939
Quantitative Estimate Of Drug Likeness（Qed）
0.291