ITCMDBv1
IngredientID 37420

Nagarine

C34H47NO12

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37420
Core Entity Id
56203
Source Entity Count
1
Preferred Name
Nagarine
Name En
Pubchem Id
441705
Smiles Canonical
C1([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]2([C@@]([H])(N(C3([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C4([H])[H])[C@]([H])(OC(C([H])([H])[H])=O)[C@]5([C@]([H])(OC(=O)c6c([H])c([H])c([H])c([H])c6[H] )[C@](C([H])([H])C5([H])[H])([H])C7([H])[H])[C@]27O[H])[C@@]4([H])[C@@]3(C([H])([H])C([H])([H])[H])[C@@]1([H])O[H]
Molecular Formula
C34H47NO12
Molecular Weight
661.7450
Inchikey
GMSKTJVHWUUOMY-UHBPHNCFSA-N
Inchi
InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,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@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC
Cas Id
41849-35-8
Ob Score
Mol Logp
-0.2370
Num H Donors
4
Num H Acceptors
13
Num Rotatable Bonds
9
Drug Likeness
0.2560
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
10-aconifine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
10-aconifine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aconifine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Aconifine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aconifine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Aconifine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nagarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nagarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nagarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
小白撑
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO BAI CHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Unequalhair Paoshan Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
10-Hydroxyaconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
10-Hydroxyaconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-ethyl-3,10,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
20-ethyl-3,10,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
41849-35-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
41849-35-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconifine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconifine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 5719910
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 5719910
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2429
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2429
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nagarine
Role
alias
Source
HERB_v2
Preferred
No
Name
Nagarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nagarine (C34 alkaloid)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nagarine (C34 alkaloid)
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-8-acetyloxy-11-ethyl-2,5,7,14-tetrahydroxy-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
[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-8-acetyloxy-11-ethyl-2,5,7,14-tetrahydroxy-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.

10-aconifineAconifine小白撑XIAO BAI CHENGUnequalhair Paoshan Monkshood10-Hydroxyaconitine20-ethyl-3,10,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate41849-35-8Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-BRN 5719910CHEBI:2429Nagarine (C34 alkaloid)[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-8-acetyloxy-11-ethyl-2,5,7,14-tetrahydroxy-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.

Cas
41849-35-8
Herb
HBIN000048HBIN014569HBIN036275
Npass
NPC128278NPC74286
Tcmid
1522033035551
Tcm Id
24417201
Pub Chem
44170578358522
Tcmbank
TCMBANKIN013546TCMBANKIN041985TCMBANKIN054985TCMBANKIN061230
Etcm Ingredient
Aconifine
Itcmdb Generated
ITX-INGREDIENT-8F9B728C2A3CITX-INGREDIENT-9DC4467FFE08ITX-INGREDIENT-F5CC83A1E8F2

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C34H47NO12/c1-7-35-15-30(16-42-3)19(37)13-20(43-4)33-23(30)22(44-5)21(25(33)35)34(47-17(2)36)24-27(46-29(39)18-11-9-8-10-12-18)31(40,14-32(24,33)41)28(45-6)26(34)38/h8-12,19-28,37-38,40-41H,7,13-16H2,1-6H3/t19-,20+,21+,22+,23-,24+,25?,26+,27-,28+,30+,31-,32+,33-,34+/m1/s1
Mol Wt
661.7450000000001
Smiles
C1([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]2([C@@]([H])(N(C3([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(C4([H])[H])[C@]([H])(OC(C([H])([H])[H])=O)[C@]5([C@]([H])(OC(=O)c6c([H])c([H])c([H])c([H])c6[H] )[C@](C([H])([H])C5([H])[H])([H])C7([H])[H])[C@]27O[H])[C@@]4([H])[C@@]3(C([H])([H])C([H])([H])[H])[C@@]1([H])O[H]CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4(CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC(=O)C)OC)OC)O)COC
Mol Log P
-0.2369999999999957
In Ch Ikey
GMSKTJVHWUUOMY-UHBPHNCFSA-N
Tcm Name
多根乌头小白撑
Tcm Name2
DUO GEN WU TOUXIAO BAI CHENG
Mol2 Path
/TCM_database/2003_3d_all/154.mol2/TCM_database/2007_3d_all/15228.mol2
Reference
2595, 25966, 658, 660;658
Num Hdonors
4
Tcm Name En
Manyroot MonkshoodUnequalhair Paoshan Monkshood
Drug Likeness
0.256
Num Hacceptors
13
Isomeric Smiles
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@]4(C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC(=O)C)OC)OC)O)COC
Canonical Smiles
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4(CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)O)OC(=O)C)OC)OC)O)COC
Herb Alias Names
Aconifine10-HydroxyaconitineNagarineCHEBI:2429Aconitane-3,8,10,13,14,15-hexol, 20-ethyl-4-(methoxymethyl)-1,6,16-trimethoxy-, 8-acetate 14-benzoate, (1-alpha,3-alpha,6-alpha,14-alpha,15-alpha,16-beta)-Nagarine (C34 alkaloid)41849-35-8[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-8-acetyloxy-11-ethyl-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoateBRN 571991020-ethyl-3,10,13,15alpha-tetrahydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diyl 8-acetate 14-benzoate
Molecular Weight
661.310
Molecular Weight
661.74661.74 g/mol
Molecular Formula
C34H47NO12
Molecular Formula
C32H43NO7C34H47NO12
Molecular Formula
C34H47NO12
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.954
Quantitative Estimate Of Drug Likeness（Qed）
0.256