ITCMDBv1
IngredientID 197

2,2-dimethyl-3-(3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaenyl)-oxirane

C30H50O

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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
197
Core Entity Id
1962
Source Entity Count
1
Preferred Name
2,2-dimethyl-3-(3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaenyl)-oxirane
Name En
Pubchem Id
5366020
Smiles Canonical
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C
Molecular Formula
C30H50O
Molecular Weight
426.7290
Inchikey
QYIMSPSDBYKPPY-BANQPHDMSA-N
Inchi
InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC1C(O1)(C)C)/C)/C)C
Cas Id
Ob Score
42.0155
Mol Logp
9.8162
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
15
Drug Likeness
0.1440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2,2-Dimethyl-3-(3,7,12,16,20-Pentamethyl-3,7,11,15,19-Heneicosapentaenyl)-Oxirane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,2-Dimethyl-3-(3,7,12,16,20-Pentamethyl-3,7,11,15,19-Heneicosapentaenyl)-Oxirane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,2-dimethyl-3-(3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaenyl)-oxirane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,2-dimethyl-3-(3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaenyl)-oxirane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,2-dimethyl-3-(3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaenyl)-oxirane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2-dimethyl-3-(3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaenyl)-oxirane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-Edsq
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Edsq
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Epoxy-2,3-dihydrosqualene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Epoxy-2,3-dihydrosqualene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Oxidosqualene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Oxidosqualene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-epoxysqualene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-epoxysqualene
Role
alias
Source
itcmdb_public
Preferred
No
Name
7200-26-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7200-26-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Squalene oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Squalene oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Squalene peroxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Squalene peroxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Squalene-2,3-epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Squalene-2,3-epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Squalene-2,3-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Squalene-2,3-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
oxidosqualene
Role
alias
Source
HERB_v2
Preferred
No
Name
oxidosqualene
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2,3-Edsq2,3-Epoxy-2,3-dihydrosqualene2,3-Oxidosqualene2,3-epoxysqualene7200-26-2Squalene oxideSqualene peroxideSqualene-2,3-epoxideSqualene-2,3-oxideoxidosqualene

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003702
Tcmsp
MOL001485
Sym Map
SMIT03891
Pub Chem
5366020
Tcmbank
TCMBANKIN017782
Etcm Ingredient
2,2-dimethyl-3-(3,7,12,16,20-pentamethyl-3,7,11,15,19-heneicosapentaenyl)-oxirane
Itcmdb Generated
ITX-INGREDIENT-1D75711FCD95

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H50O/c1-24(2)14-11-17-27(5)20-12-18-25(3)15-9-10-16-26(4)19-13-21-28(6)22-23-29-30(7,8)31-29/h14-16,20-21,29H,9-13,17-19,22-23H2,1-8H3/b25-15+,26-16+,27-20+,28-21+
Mol Wt
426.7290000000003
Smiles
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C
Mol Log P
9.816199999999997
Version
v1,v2
In Ch Ikey
QYIMSPSDBYKPPY-BANQPHDMSA-N
Ob Score
42.0155448742.01554542.016
Suppress
0
Num Hdonors
0
Drug Likeness
0.144
Num Hacceptors
1
Isomeric Smiles
CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC1C(O1)(C)C)/C)/C)C
Molecule Weight
426.8
Canonical Smiles
CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC1C(O1)(C)C)C)C)C
Herb Alias Names
2,3-OxidosqualeneSqualene oxide7200-26-2Squalene peroxide2,3-Edsq2,3-Epoxy-2,3-dihydrosqualeneSqualene-2,3-oxideSqualene-2,3-epoxide2,3-epoxysqualeneoxidosqualene
Molecular Weight
426.390
Molecular Weight
426.7 g/mol
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Molecular Formula
C30H50O
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.144