ITCMDBv1
IngredientID 12895

Bombiprenone

C43H70O

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12895
Core Entity Id
17503
Source Entity Count
1
Preferred Name
Bombiprenone
Name En
Pubchem Id
12300193
Smiles Canonical
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C)C)C)C)C)C
Molecular Formula
C43H70O
Molecular Weight
603.0320
Inchikey
RPUKUBKVRRNJDI-WDXILIIOSA-N
Inchi
InChI=1S/C43H70O/c1-35(2)19-11-20-36(3)21-12-22-37(4)23-13-24-38(5)25-14-26-39(6)27-15-28-40(7)29-16-30-41(8)31-17-32-42(9)33-18-34-43(10)44/h19,21,23,25,27,29,31,33H,11-18,20,22,24,26,28,30,32,34H2,1-10H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)/C)/C)/C)/C)C
Cas Id
Ob Score
Mol Logp
14.4073
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
24
Drug Likeness
0.1000
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Bombiprenone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Bombiprenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bombiprenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Bombiprenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
bombiprenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-Octamethyl-5,9,13,17,21,25,29,33-pentatriacontaocten-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-Octamethyl-5,9,13,17,21,25,29,33-pentatriacontaocten-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
21978-49-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
21978-49-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948289
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948289
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID401476367
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID401476367
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101018124
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101018124
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7944381
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7944381
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-Octamethyl-5,9,13,17,21,25,29,33-pentatriacontaocten-2-one(5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one21978-49-4AKOS032948289DTXCID401476367DTXSID101018124SCHEMBL7944381

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN018712
Tcmid
24071
Sym Map
SMIT22661
Tcm Id
6149
Pub Chem
12300193
Tcmbank
TCMBANKIN002091
Itcmdb Generated
ITX-INGREDIENT-6DE0FDDC8F09

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C43H70O/c1-35(2)19-11-20-36(3)21-12-22-37(4)23-13-24-38(5)25-14-26-39(6)27-15-28-40(7)29-16-30-41(8)31-17-32-42(9)33-18-34-43(10)44/h19,21,23,25,27,29,31,33H,11-18,20,22,24,26,28,30,32,34H2,1-10H3/b36-21+,37-23+,38-25+,39-27+,40-29+,41-31+,42-33+
Mol Wt
603.0320000000003
Smiles
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C)C)C)C)C)C
Mol Log P
14.40729999999997
Version
v2
In Ch Ikey
RPUKUBKVRRNJDI-WDXILIIOSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.1
Num Hacceptors
1
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)/C)/C)/C)/C)/C)C
Canonical Smiles
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=O)C)C)C)C)C)C)C)C)C
Herb Alias Names
21978-49-4DTXSID101018124(5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-octamethylpentatriaconta-5,9,13,17,21,25,29,33-octaen-2-one(5E,9E,13E,17E,21E,25E,29E)-6,10,14,18,22,26,30,34-Octamethyl-5,9,13,17,21,25,29,33-pentatriacontaocten-2-oneSCHEMBL7944381DTXCID401476367AKOS032948289
Molecular Weight
603 g/mol
Molecular Formula
C43H70O
Molecular Formula
C43H70O
Num Rotatable Bonds
24