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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29862
- Core Entity Id
- 36375
- Source Entity Count
- 1
- Preferred Name
- Rotundifolone
- Name En
- Pubchem Id
- 13424081
- Smiles Canonical
- CC(=C)C1CCC2(C(C1=O)O2)C
- Molecular Formula
- C10H14O2
- Molecular Weight
- 166.2200
- Inchikey
- AKASWINDKIEEBO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3
- Isomeric Smiles
- CC(=C1CCC2(C(C1=O)O2)C)C
- Cas Id
- 5945-46-0
- Ob Score
- Mol Logp
- 1.8432
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4060
- Polar Surface Area
- 29.6000
- Molecular Volume
- 155.3700
- Alogp
- 1.8570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piperitenone Oxide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1,2-epoxy-p-menth-4(8)-en-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-epoxy-p-menth-4(8)-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2-epoxy-p-menth-4(8)-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Piperitenone Oxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piperitenone oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piperitenone oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rotundifolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rotundifolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Rotundifolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
piperitenone oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
rotundifolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
YU XIANG CAO;Mentha spp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(+-)-Piperitenone oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+-)-Rotundifolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
35178-55-3
Role
alias
Source
HERB_v2
Preferred
No
Name
35178-55-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3564-96-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3564-96-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-3-(1-methylethylidene)-7-oxabicyclo(4.1.0)heptan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methyl-3-(1-methylethylidene)-7-oxabicyclo(4.1.0)heptan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Oxabicyclo4.1.0heptan-2-one, 6-methyl-3-(1-methylethylidene)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Oxabicyclo4.1.0heptan-2-one, 6-methyl-3-(1-methylethylidene)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Oxabicyclo[4.1.0]heptan-2-one, 6-methyl-3-(1-methylethenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
7-Oxabicyclo[4.1.0]heptan-2-one, 6-methyl-3-(1-methylethenyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
90582-88-0
Role
alias
Source
TCMBank
Preferred
No
Name
90582-88-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LB0YD
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LB0YD
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-20lt4c
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-20lt4c
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3G6543
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK3G6543
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID00865752
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00865752
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70335553
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70335553
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA No. 4199
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 4199
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lippione
Role
alias
Source
HERB_v2
Preferred
No
Name
Lippione
Role
alias
Source
itcmdb_public
Preferred
No
Name
P-Menth-4(8)-en-3-one, 1,2-epoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
P-Menth-4(8)-en-3-one, 1,2-epoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperitenone oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperitenone oxide [FHFI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperitenone oxide [FHFI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Rotundifolone
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3504077
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3504077
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6FR5IOD112
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6FR5IOD112
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1S,6S,(+)]-6-Methyl-3-(1-methylethylidene)-7-oxabicyclo[4.1.0]heptane-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
[1S,6S,(+)]-6-Methyl-3-(1-methylethylidene)-7-oxabicyclo[4.1.0]heptane-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Piperitenone epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Piperitenone epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Piperitenone Oxide1,2-epoxy-p-menth-4(8)-en-3-oneYU XIANG CAO;Mentha spp.(+-)-Piperitenone oxide(+-)-Rotundifolone35178-55-33564-96-36-Methyl-3-(1-methylethylidene)-7-oxabicyclo(4.1.0)heptan-2-one6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one7-Oxabicyclo4.1.0heptan-2-one, 6-methyl-3-(1-methylethylidene)-7-Oxabicyclo[4.1.0]heptan-2-one, 6-methyl-3-(1-methylethenyl)-90582-88-0AC1LB0YDACMC-20lt4cCTK3G6543DTXSID00865752DTXSID70335553FEMA No. 4199LippioneP-Menth-4(8)-en-3-one, 1,2-epoxy-Piperitenone oxide [FHFI]SCHEMBL3504077UNII-6FR5IOD112[1S,6S,(+)]-6-Methyl-3-(1-methylethylidene)-7-oxabicyclo[4.1.0]heptane-2-onecis-Piperitenone epoxide
Cross References
Trusted external identifiers retained for this final record.
Cas
5945-46-0
Herb
HBIN000850HBIN040074HBIN042483
Npass
NPC154685NPC226760NPC59631
Tcmid
1893924295
Sym Map
SMIT02077
Tcm Id
16209577
Pub Chem
1342408144249752591561942
Tcmbank
TCMBANKIN009195TCMBANKIN014341TCMBANKIN034236TCMBANKIN053568
Etcm Ingredient
Rotundifolone
Itcmdb Generated
ITX-INGREDIENT-3A4EFB64B47FITX-INGREDIENT-AF99669BDAE7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
2.2006
Jy
2.28333
Bic
0.77351
Cic
0.5629
Phi
1.46107
Sic
0.84298
Log D
1.857
Sc 0
12
Sc 1
13
Sc 2
21
Type
Other ingredients
Alog P
1.857
Chi 0
8.93072
Chi 1
5.54432
Chi 2
5.77031
In Ch I
InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3InChI=1S/C10H14O2/c1-6(2)7-4-5-10(3)9(12-10)8(7)11/h9H,4-5H2,1-3H3/t9-,10+/m1/s1
Mol Wt
166.22
Pmi X
41.894
Cas Id
5945-46-0
Energy
62.26
Sc 3 C
8
Sc 3 P
26
Smiles
CC(=C)C1CCC2(C(C1=O)O2)CCC(=C1CCC2(C(C1=O)O2)C)C[C@@]12([H])[C@](O1)(C([H])([H])[H])C([H])([H])C([H])([H])\C(=C(/C([H])([H])[H])\C([H])([H])[H])\C2=O
Zagreb
68
Chi 3 C
1.5823
Chi 3 P
4.43225
Chi V 0
7.80806
Chi V 1
4.4284
Chi V 2
4.15336
Kappa 1
8.59171
Kappa 2
2.49433
Kappa 3
1.33136
Mol Log P
1.8432
Sc 3 Ch
1
Version
v1,v2
Alog P Mr
46.561
Chi 3 Ch
0.20412
Dipole X
1.0797
Dipole Y
1.11824
Dipole Z
1.08109
Iac Mean
1.29573
In Ch Ikey
AKASWINDKIEEBO-UHFFFAOYSA-NAKASWINDKIEEBO-ZJUUUORDSA-N
Is Chiral
0
Suppress
0
Tcm Name
鱼香草
Admet Bbb
0.005
Chi V 3 C
1.00588
Chi V 3 P
2.77713
Es Sum D O
11.63
Es Sum T N
0
E Adj Equ
136.708
E Adj Mag
226.477
Hba Count
2
Hbd Count
0
Iac Total
33.6892
Jurs Rasa
0.7874
Jurs Rncg
0.40643
Jurs Rncs
13.7612
Jurs Rpcg
0.4319
Jurs Rpcs
2.92086
Jurs Rpsa
0.21259
Jurs Sasa
327.595
Jurs Tasa
257.95
Jurs Tpsa
69.645
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
46.8131
Shadow Xz
32.0445
Shadow Yz
24.8463
Shadow Nu
1.78231
Tcm Name2
YU XIANG CAO;Mentha spp.
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/7387.mol2
Reference
6, 2674, 3105
Chi V 3 Ch
0.11785
Dipole Mag
1.89341
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.374
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.99058
Kappa 2 Am
2.19419
Kappa 3 Am
1.14173
Num Hdonors
0
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
2.371
Es Sum S Ch3
6.021
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-279.773
Jurs Dpsa 3
34.4744
Jurs Fnsa 1
0.92701
Jurs Fnsa 2
-0.81568
Jurs Fnsa 3
-0.09371
Jurs Fpsa 1
0.07298
Jurs Fpsa 2
0.0321
Jurs Fpsa 3
0.01152
Jurs Pnsa 1
303.684
Jurs Pnsa 2
-267.211
Jurs Pnsa 3
-30.6976
Jurs Ppsa 1
23.9111
Jurs Ppsa 3
3.77676
Jurs Wnsa 1
99.4853
Jurs Wnsa 2
-87.5369
Jurs Wnsa 3
-10.0564
Jurs Wpsa 1
7.83315
Jurs Wpsa 3
1.23724
Num Pi Bonds
0
Tcm Name En
Apple Mint
Admet Psa 2 D
26.23
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.9
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.115
Es Sum Sss Nh
0
Es Sum Ssss C
-0.102
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
1.857
Admet Ext Ppb
-2.58488
Drug Likeness
0.406
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
8
Organic Count
12
Rad Of Gyration
1.92961
Shadow Xyfrac
0.71369
Shadow Xzfrac
0.64351
Shadow Yzfrac
0.67513
Strain Energy
9
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
166.099
Molecular Sasa
322.477
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.42081
Shadow Ylength
6.96256
Shadow Zlength
5.28571
Admet Bbb Level
1
Isomeric Smiles
CC(=C1CCC2(C(C1=O)O2)C)CCC(=C1CC[C@]2([C@@H](C1=O)O2)C)C
Molecular Savol
278.296
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.01658
Admet Solubility
-2.968
Canonical Smiles
CC(=C1CCC2(C(C1=O)O2)C)C
Herb Alias Names
Piperitenone oxide35178-55-36-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one[1S,6S,(+)]-6-Methyl-3-(1-methylethylidene)-7-oxabicyclo[4.1.0]heptane-2-one7-Oxabicyclo4.1.0heptan-2-one, 6-methyl-3-(1-methylethylidene)-P-Menth-4(8)-en-3-one, 1,2-epoxy-SCHEMBL3504077DTXSID008657526-Methyl-3-(1-methylethylidene)-7-oxabicyclo(4.1.0)heptan-2-one
Minimized Energy
53.26
Molecular Weight
166.100
Molecular Volume
155.37
Molecular Weight
166.217166.22 g/mol
Num Macro Chains
0
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.515
Admet Ext Hepatotoxic
-4.62382
Admet Unknown Alog P98
0
Molecular Surface Area
188.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.153
Admet Ext Ppb Applicability#Md
11.2635
Fda Maximum Daily Dose (Fdamdd)
0.130
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.25798
Admet Ext Ppb Applicability#Mdpvalue
0.353442
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
12.3652
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.300756
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000034
Quantitative Estimate Of Drug Likeness（Qed）
0.406