ITCMDBv1
IngredientID 9559

Beiwutine

C33H45NO12

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Herb: 5Ingredient: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9559
Core Entity Id
13794
Source Entity Count
1
Preferred Name
Beiwutine
Name En
Pubchem Id
101289637
Smiles Canonical
CC(=O)OC12C3C(C4C5(CN(C3C4(C(CC5O)OC)C6(C1C(C(C6)(C(C2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC
Molecular Formula
C33H45NO12
Molecular Weight
647.7180
Inchikey
GPTAWZLFSGYZGC-JDMPSTDXSA-N
Inchi
InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1
Isomeric Smiles
CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@@]5(CN(C3[C@]4([C@H](C[C@H]5O)OC)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC
Cas Id
76918-93-9
Ob Score
14.8775
Mol Logp
-0.6271
Num H Donors
4
Num H Acceptors
13
Num Rotatable Bonds
8
Drug Likeness
0.2630
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Aconifine; n-de-et,n-me
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aconifine; n-de-et,n-me
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beiwutine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beiwutine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beiwutine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aconifine; n-de-et,n-me
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beiwutine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beiwutine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
76918-93-9
Role
alias
Source
HERB_v2
Preferred
No
Name
76918-93-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q44JB
Role
alias
Source
TCMBank
Preferred
No
Name
C08663
Role
alias
Source
HERB_v2
Preferred
No
Name
C08663
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3004
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3004
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-61565
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-61565
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105922
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105922
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-8-Acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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
[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-8-Acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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.

Aconifine; n-de-et,n-me76918-93-9AC1Q44JBC08663CHEBI:3004DA-61565Q27105922[(1R,2S,3S,4R,5R,6S,7S,8S,9R,13R,14R,16S,17R,18R)-8-Acetyloxy-2,5,7,14-tetrahydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-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
76918-93-9
Herb
HBIN014571HBIN017706
Npass
NPC137584
Tcmid
2214
Tcmsp
MOL002407
Sym Map
SMIT00152
Tcm Id
1639464077199
Pub Chem
10128963710260127311870171521627927642687278358536
Tcmbank
TCMBANKIN013448TCMBANKIN024336
Etcm Ingredient
beiwutine
Itcmdb Generated
ITX-INGREDIENT-10FD3646F500

Attributes

Merged source attributes and domain-specific metadata.

Type
Blood ingredients,Other ingredients
In Ch I
InChI=1S/C33H45NO12/c1-16(35)46-33-20-21(43-5)22-29(15-41-3)14-34(2)24(20)32(22,19(42-4)12-18(29)36)31(40)13-30(39,27(44-6)25(33)37)26(23(31)33)45-28(38)17-10-8-7-9-11-17/h7-11,18-27,36-37,39-40H,12-15H2,1-6H3/t18-,19+,20+,21+,22-,23+,24?,25+,26-,27+,29+,30-,31+,32-,33+/m1/s1
Mol Wt
647.7180000000003
Cas Id
76918-93-9
Smiles
CC(=O)OC12C3C(C4C5(CN(C3C4(C(CC5O)OC)C6(C1C(C(C6)(C(C2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC
Mol Log P
-0.6270999999999933
Version
v1,v2
In Ch Ikey
GPTAWZLFSGYZGC-JDMPSTDXSA-N
Ob Score
14.87750114.8775014114.878
Suppress
0
Num Hdonors
4
Drug Likeness
0.263
Num Hacceptors
13
Isomeric Smiles
CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@@]5(CN(C3[C@]4([C@H](C[C@H]5O)OC)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC
Molecule Weight
647.79
Canonical Smiles
CC(=O)OC12C3C(C4C5(CN(C3C4(C(CC5O)OC)C6(C1C(C(C6)(C(C2O)OC)O)OC(=O)C7=CC=CC=C7)O)C)COC)OC
Molecular Weight
647.290
Molecular Weight
647.71
Molecule Formula
C33H45NO12
Molecular Formula
C33H45NO12
Molecular Formula
C33H45NO12
Molecular Formula
C33H45NO12
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.947
Quantitative Estimate Of Drug Likeness（Qed）
0.263