ITCMDBv1
IngredientID 9302

A-bungarotoxin

C50H70O14

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9302
Core Entity Id
13506
Source Entity Count
1
Preferred Name
A-bungarotoxin
Name En
Pubchem Id
44264212
Smiles Canonical
CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)C=O)O)C)C)(OC6(CC5)C)C
Molecular Formula
C50H70O14
Molecular Weight
895.0960
Inchikey
LYTCVQQGCSNFJU-LKGYBJPKSA-N
Inchi
InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
Isomeric Smiles
C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@](O7)(C/C=C\[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@@H](O2)CC(=C)C=O)O)C)C)(O[C@@]6(CC5)C)C
Cas Id
Ob Score
Mol Logp
5.4721
Num H Donors
1
Num H Acceptors
14
Num Rotatable Bonds
3
Drug Likeness
0.1650
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
A-bungarotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
A-bungarotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
a-bungarotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL216458
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL216458
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID401326594
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID401326594
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10897185
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10897185
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 234-266-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 234-266-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Long neurotoxin 1
Role
alias
Source
HERB_v2
Preferred
No
Name
Long neurotoxin 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha Bungarotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha Bungarotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-BTX
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-BTX
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Bgt
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Bgt
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

CHEMBL216458DTXCID401326594DTXSID10897185EINECS 234-266-6Long neurotoxin 1alpha Bungarotoxinalpha-BTXalpha-Bgt

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN014276
Tcmid
24127
Pub Chem
44264212
Tcmbank
TCMBANKIN009686

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C50H70O14/c1-25(24-51)14-28-17-37(52)50(8)41(54-28)19-33-34(61-50)18-32-29(55-33)10-9-12-46(4)42(58-32)23-49(7)40(62-46)21-39-47(5,64-49)13-11-30-44(60-39)26(2)15-31-36(56-30)22-48(6)38(57-31)20-35-45(63-48)27(3)16-43(53)59-35/h9-10,16,24,26,28-42,44-45,52H,1,11-15,17-23H2,2-8H3/b10-9-/t26-,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42-,44-,45-,46+,47-,48+,49+,50+/m1/s1
Mol Wt
895.0959999999998
Smiles
CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)C=O)O)C)C)(OC6(CC5)C)C
Mol Log P
5.472100000000006
In Ch Ikey
LYTCVQQGCSNFJU-LKGYBJPKSA-N
Num Hdonors
1
Drug Likeness
0.165
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1C[C@H]2[C@@H](C[C@]3([C@H](O2)C[C@H]4[C@H](O3)C(=CC(=O)O4)C)C)O[C@@H]5[C@@H]1O[C@H]6C[C@@H]7[C@](C[C@@H]8[C@@](O7)(C/C=C\[C@@H]9[C@@H](O8)C[C@@H]1[C@@H](O9)C[C@@H]2[C@@](O1)([C@H](C[C@@H](O2)CC(=C)C=O)O)C)C)(O[C@@]6(CC5)C)C
Canonical Smiles
CC1CC2C(CC3(C(O2)CC4C(O3)C(=CC(=O)O4)C)C)OC5C1OC6CC7C(CC8C(O7)(CC=CC9C(O8)CC1C(O9)CC2C(O1)(C(CC(O2)CC(=C)C=O)O)C)C)(OC6(CC5)C)C
Herb Alias Names
CHEMBL216458DTXSID10897185alpha-Bgtalpha Bungarotoxinalpha-BTXLong neurotoxin 1alpha -BungarotoxinDTXCID401326594EINECS 234-266-6
Molecular Formula
C50H70O14
Molecular Formula
C50H70O14
Num Rotatable Bonds
3