ITCMDBv1
IngredientID 8734

13,15-dideoxyaconitine

C34H47NO8

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Herb: 6Ingredient: 1Target: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8734
Core Entity Id
12876
Source Entity Count
1
Preferred Name
13,15-dideoxyaconitine
Name En
Pubchem Id
196058
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])([C@]4(OC(=O)C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(c5c([H])c([H])c([H])c([H])c5[H])=O)[C@@]([H ])([C@@]([H])(C4([H])[H])OC([H])([H])[H])C6([H])[H])[C@]26[H])[C@]7([H])OC([H])([H])[H])[C@@]7([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]
Molecular Formula
C34H47NO8
Molecular Weight
597.7490
Inchikey
YVVFVJVAHWNXNY-UHFFFAOYSA-N
Inchi
InChI=1S/C34H47NO8/c1-7-35-17-32(18-38-3)14-13-24(40-5)34-22-15-21-23(39-4)16-33(43-19(2)36,26(30(34)35)28(41-6)29(32)34)25(22)27(21)42-31(37)20-11-9-8-10-12-20/h8-12,21-30H,7,13-18H2,1-6H3
Isomeric Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)COC
Cas Id
77757-14-3
Ob Score
34.6700
Mol Logp
3.5916
Num H Donors
0
Num H Acceptors
9
Num Rotatable Bonds
9
Drug Likeness
0.3960
Polar Surface Area
92.8000
Molecular Volume
Alogp

Names

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

Name
13,15-Dideoxyaconitine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
13,15-Dideoxyaconitine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
13,15-Dideoxyaconitine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
13,15-Dideoxyaconitine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
13,15-dideoxyaconitine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
13,15-dideoxyaconitine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-methylaconitane-1,3,6,8,14,16,18-heptol; (1alpha,3alpha,6alpha,14alpha,16beta)-form,o1,o6,o16,o18-tetra-me,n-et,14-benzoyl,8-ac
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-methylaconitane-1,3,6,8,14,16,18-heptol; (1alpha,3alpha,6alpha,14alpha,16beta)-form,o1,o6,o16,o18-tetra-me,n-et,14-benzoyl,8-ac
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-Acetyl-14-benzoylchasmanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-acetyl-14-benzoylchasmanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8-acetyl-14-benzoylchasmanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
松潘乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
松潘乌头; 爪盔瓜叶乌头
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SONG PAN WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SONG PAN WU TOU; ZHUA KUI GUA YE WU TOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sungpan Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sungpan Monkshood; Unguiculate Hemsley Monkshood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13,15-Dideoxyaconitine
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,15-Dideoxyaconitine
Role
alias
Source
HERB_v2
Preferred
No
Name
4296-54-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4296-54-2
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(Acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
8-(Acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Acetyl-14-benzoylchasmanine
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Acetyl-14-benzoylchasmanine
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-3,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aconitane-3,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-8,14-diol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitane-8,14-diol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-49089
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-49089
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70962808
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70962808
Role
alias
Source
HERB_v2
Preferred
No
Name
[8-acetyloxy-11-ethyl-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
Name
[8-acetyloxy-11-ethyl-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

Aliases

Additional names normalized into the restored final schema.

4-methylaconitane-1,3,6,8,14,16,18-heptol; (1alpha,3alpha,6alpha,14alpha,16beta)-form,o1,o6,o16,o18-tetra-me,n-et,14-benzoyl,8-ac8-Acetyl-14-benzoylchasmanine松潘乌头松潘乌头; 爪盔瓜叶乌头SONG PAN WU TOUSONG PAN WU TOU; ZHUA KUI GUA YE WU TOUSungpan MonkshoodSungpan Monkshood; Unguiculate Hemsley Monkshood4296-54-28-(Acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoateAconitane-3,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,16beta)-Aconitane-8,14-diol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,16beta)-DA-49089DTXSID70962808[8-acetyloxy-11-ethyl-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
77757-14-3
Herb
HBIN001001HBIN010677HBIN013608
Npass
NPC120981NPC233109
Tcmid
3315472
Tcmsp
MOL009361
Sym Map
SMIT01174
Tcm Id
7783
Pub Chem
196058
Tcmbank
TCMBANKIN051132TCMBANKIN055704TCMBANKIN061241
Etcm Ingredient
13,15-Dideoxyaconitine
Itcmdb Generated
ITX-INGREDIENT-1506117A020CITX-INGREDIENT-45C0E3B11A1DITX-INGREDIENT-5295E5E36134

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C34H47NO8/c1-7-35-17-32(18-38-3)14-13-24(40-5)34-22-15-21-23(39-4)16-33(43-19(2)36,26(30(34)35)28(41-6)29(32)34)25(22)27(21)42-31(37)20-11-9-8-10-12-20/h8-12,21-30H,7,13-18H2,1-6H3
Mol Wt
597.7490000000003
Cas Id
77757-14-3
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])([C@]4(OC(=O)C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(c5c([H])c([H])c([H])c([H])c5[H])=O)[C@@]([H ])([C@@]([H])(C4([H])[H])OC([H])([H])[H])C6([H])[H])[C@]26[H])[C@]7([H])OC([H])([H])[H])[C@@]7([H])[C@@]3(C([H])([H])OC([H])([H])[H])C1([H])[H]C1([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2([C@@]([H])([C@@]([H])([C@](C([H])([H])[C@]3([H])OC([H])([H])[H])(OC(=O)C([H])([H])[H])[C@@]([H])([C@@]([H])(OC(=O)c4c([H])c([H])c([H])c([H])c4[H])[C@]3([H]) C5([H])[H])[C@@]25[H])[C@]6([H])OC([H])([H])[H])N(C([H])([H])C([H])([H])[H])C7([H])[H])[C@@]6([H])[C@@]7(C([H])([H])OC([H])([H])[H])[C@]1([H])O[H]CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)COC
Mol Log P
3.591600000000001
Version
v1,v2
In Ch Ikey
YVVFVJVAHWNXNY-UHFFFAOYSA-N
Ob Score
34.6734.6704916334.670492
Suppress
0
Tcm Name
松潘乌头松潘乌头; 爪盔瓜叶乌头
Tcm Name2
SONG PAN WU TOUSONG PAN WU TOU; ZHUA KUI GUA YE WU TOU
Mol2 Path
/TCM_database/2003_3d_all/2275.mol2/TCM_database/2003_3d_all/91.mol2
Reference
107
Num Hdonors
0
Tcm Name En
Sungpan Monkshood Sungpan Monkshood; Unguiculate Hemsley Monkshood
Drug Likeness
0.396
Num Hacceptors
9
Isomeric Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)COC
Molecule Weight
613.82
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C7=CC=CC=C7)OC)OC(=O)C)OC)OC)COC
Herb Alias Names
8-Acetyl-14-benzoylchasmanine4296-54-2[8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoateDTXSID70962808DA-490898-(Acetyloxy)-20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoateAconitane-3,8,14-triol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,3alpha,6alpha,14alpha,16beta)-Aconitane-8,14-diol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1alpha,6alpha,14alpha,16beta)-
Molecular Weight
597.330
Molecular Weight
613.74
Molecule Formula
C34H47NO9
Molecular Formula
C34H47NO8
Molecular Formula
C34H47NO8C34H47NO9
Molecular Formula
C34H47NO8C34H47NO9
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.967
Quantitative Estimate Of Drug Likeness（Qed）
0.396