ITCMDBv1
IngredientID 11587

Ascaridole

C10H16O2

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Herb: 7Ingredient: 1Target: 9Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11587
Core Entity Id
16046
Source Entity Count
1
Preferred Name
Ascaridole
Name En
Pubchem Id
10545
Smiles Canonical
CC(C)C12CCC(C=C1)(OO2)C
Molecular Formula
C10H16O2
Molecular Weight
168.2360
Inchikey
MGYMHQJELJYRQS-UHFFFAOYSA-N
Inchi
InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3
Isomeric Smiles
CC(C)C12CCC(C=C1)(OO2)C
Cas Id
512-85-6
Ob Score
72.0610
Mol Logp
2.4517
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.4420
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cis-Isoascaridole
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ascaridole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ascaridole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ascaridole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-Isoascaridole
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-isoascaridole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cis-isoascaridole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ascaridole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ascaridole
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
cis-isoascaridole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4S)-1-isopropyl-4-methyl-7,8-dioxabicyclo[2.2.2]oct-2-ene
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4S)-4-methyl-1-propan-2-yl-7,8-dioxabicyclo[2.2.2]oct-2-ene
Role
alias
Source
TCMBank
Preferred
No
Name
1,4-Epidioxy-p-menth-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Epidioxy-p-menth-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Peroxido-p-menthene-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Peroxido-p-menthene-2
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Peroxy-p-menth-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Peroxy-p-menth-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methyl-4-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-4-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
512-85-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
512-85-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006279305
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006279305
Role
alias
Source
HERB_v2
Preferred
No
Name
Ascaricum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ascaricum
Role
alias
Source
HERB_v2
Preferred
No
Name
Ascaridiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ascaridiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ascaridol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ascaridol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ascarisin
Role
alias
Source
HERB_v2
Preferred
No
Name
Ascarisin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Askaridol
Role
alias
Source
HERB_v2
Preferred
No
Name
Askaridol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Boldo ascaridole
Role
alias
Source
HERB_v2
Preferred
No
Name
Boldo ascaridole
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90871726
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90871726
Role
alias
Source
HERB_v2
Preferred
No
Name
MGYMHQJELJYRQS-ZJUUUORDSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MGYMHQJELJYRQS-ZJUUUORDSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC406266
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC406266
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Cis-Isoascaridole(1S,4S)-1-isopropyl-4-methyl-7,8-dioxabicyclo[2.2.2]oct-2-ene(1S,4S)-4-methyl-1-propan-2-yl-7,8-dioxabicyclo[2.2.2]oct-2-ene1,4-Epidioxy-p-menth-2-ene1,4-Peroxido-p-menthene-21,4-Peroxy-p-menth-2-ene1-methyl-4-(propan-2-yl)-2,3-dioxabicyclo[2.2.2]oct-5-ene512-85-6AKOS006279305AscaricumAscaridiolAscaridolAscarisinAskaridolBoldo ascaridoleDTXSID90871726MGYMHQJELJYRQS-ZJUUUORDSA-NNSC406266

Cross References

Trusted external identifiers retained for this final record.

Cas
512-85-6
Hit
C0589
Herb
HBIN017037HBIN020867
Npass
NPC140438NPC168518
Tcmid
1842
Tcmsp
MOL007541MOL008130
Sym Map
SMIT08954SMIT09458
Tcm Id
209946591
Pub Chem
105456430795
Tcmbank
TCMBANKIN000707TCMBANKIN030787
Etcm Ingredient
ascaridole
Itcmdb Generated
ITX-INGREDIENT-9A96C833DFAA

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3InChI=1S/C10H16O2/c1-8(2)10-6-4-9(3,5-7-10)11-12-10/h4,6,8H,5,7H2,1-3H3/t9-,10+/m1/s1
Mol Wt
168.236
Cas Id
512-85-6
Smiles
CC(C)C12CCC(C=C1)(OO2)C
Mol Log P
2.451700000000001
Version
v1,v2
In Ch Ikey
MGYMHQJELJYRQS-UHFFFAOYSA-NMGYMHQJELJYRQS-ZJUUUORDSA-N
Ob Score
72.0609527872.06095372.06176.7767987576.77679976.777
Suppress
0
Num Hdonors
0
Drug Likeness
0.442
Num Hacceptors
2
Isomeric Smiles
CC(C)C12CCC(C=C1)(OO2)CCC(C)[C@@]12CC[C@@](C=C1)(OO2)C
Molecule Weight
168.26
Canonical Smiles
CC(C)C12CCC(C=C1)(OO2)C
Herb Alias Names
512-85-6Ascaridol1,4-Peroxido-p-menthene-2Ascaridiol1,4-Peroxy-p-menth-2-ene1,4-Epidioxy-p-menth-2-eneAscaricumAscarisinAskaridol
Molecular Weight
168.120
Molecular Weight
168.23
Molecular Formula
C10H16O2
Molecular Formula
C10H16O2
Molecular Formula
C10H16O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.442