ITCMDBv1
IngredientID 27238

Puberanidine

C30H42N2O7

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Herb: 3Ingredient: 1Target: 2Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27238
Core Entity Id
33461
Source Entity Count
1
Preferred Name
Puberanidine
Name En
Pubchem Id
139292110
Smiles Canonical
C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@]([H])(C4([H])[H])[C@]5(O[H])[C@@](O[H])([C@]([H])([C@]([C@@]([H])(OC([H])([H])[H])C5([H])[H])([H])C6([H ])[H])OC([H])([H])[H])[C@]26[H])[C@@]4([H])[C@@]3(OC(=O)c7c(N([H])[H])c([H])c([H])c([H])c7[H])C1([H])[H]
Molecular Formula
C30H42N2O7
Molecular Weight
542.6730
Inchikey
VSUODASNSRJNCP-BXUVZERWSA-N
Inchi
InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18?,20+,21-,22+,23?,24?,25+,27-,28+,29?,30+/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CCC(C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N
Cas Id
Ob Score
Mol Logp
1.8454
Num H Donors
3
Num H Acceptors
9
Num Rotatable Bonds
6
Drug Likeness
0.3650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
N-Deacetyllappaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-deacetyllappaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-deacetyllappaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Puberanidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Puberanidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Puberanidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Puberanidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
n-deacetyllappaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
北方乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
赣皖乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI FANG WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GAN WAN WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Finet Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Northern Monkshood*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
11033-64-0
Role
alias
Source
HERB_v2
Preferred
No
Name
11033-64-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
20-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-aminobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
20-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-aminobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:184092
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:184092
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70911593
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70911593
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Deacetyllappaconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Deacetyllappaconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Puberanidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Puberanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3S,4S,5R,6S,8S,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S,3S,4S,5R,6S,8S,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

N-Deacetyllappaconitine北方乌头赣皖乌头BEI FANG WU TOUGAN WAN WU TOUFinet MonkshoodNorthern Monkshood*11033-64-020-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-aminobenzoateCHEBI:184092DTXSID70911593[(2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate[(2S,3S,4S,5R,6S,8S,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate

Cross References

Trusted external identifiers retained for this final record.

Cas
11033-64-0
Herb
HBIN036469HBIN041235
Npass
NPC8938
Tcmid
181544744
Tcm Id
1473
Pub Chem
13929211015933525199667
Tcmbank
TCMBANKIN010566TCMBANKIN041856TCMBANKIN055615
Etcm Ingredient
N-DeacetyllappaconitinePuberanidine
Itcmdb Generated
ITX-INGREDIENT-05D51FCEE716ITX-INGREDIENT-4B6251AD9EC5ITX-INGREDIENT-5CDA4ACB84FE

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18?,20+,21-,22+,23?,24?,25+,27-,28+,29?,30+/m1/s1
Mol Wt
542.6730000000002
Smiles
C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@]([H])(N(C([H])([H])C([H])([H])[H])C3([H])[H])[C@]([H])(C4([H])[H])[C@]5(O[H])[C@@](O[H])([C@]([H])([C@]([C@@]([H])(OC([H])([H])[H])C5([H])[H])([H])C6([H ])[H])OC([H])([H])[H])[C@]26[H])[C@@]4([H])[C@@]3(OC(=O)c7c(N([H])[H])c([H])c([H])c([H])c7[H])C1([H])[H]CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N
Mol Log P
1.845400000000001
In Ch Ikey
VSUODASNSRJNCP-BXUVZERWSA-N
Tcm Name
北方乌头赣皖乌头
Tcm Name2
BEI FANG WU TOUGAN WAN WU TOU
Mol2 Path
/TCM_database/2003_3d_all/1971.mol2/TCM_database/2007_3d_all/18168.mol2
Reference
658660, 1521
Num Hdonors
3
Tcm Name En
Finet MonkshoodNorthern Monkshood*
Drug Likeness
0.365
Num Hacceptors
9
Isomeric Smiles
CCN1C[C@@]2(CCC(C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5(C6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N
Herb Alias Names
Puberanidine11033-64-0[(2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate[(2S,3S,4S,5R,6S,8S,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoateDTXSID70911593CHEBI:18409220-ethyl-8,9-dihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-aminobenzoate
Molecular Weight
542.300
Molecular Weight
542.66542.7 g/mol
Molecular Formula
C30H42N2O7
Molecular Formula
C30H42N2O7
Molecular Formula
C30H42N2O7
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.1560.947
Quantitative Estimate Of Drug Likeness（Qed）
0.365