Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 7Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30074
- Core Entity Id
- 36612
- Source Entity Count
- 1
- Preferred Name
- Piperitenone
- Name En
- Pubchem Id
- 381152
- Smiles Canonical
- CC1=CC(=O)C(=C(C)C)CC1
- Molecular Formula
- C10H14O
- Molecular Weight
- 150.2210
- Inchikey
- HKZQJZIFODOLFR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3
- Isomeric Smiles
- CC1=CC(=O)C(=C(C)C)CC1
- Cas Id
- 491-09-8
- Ob Score
- 40.0540
- Mol Logp
- 2.6320
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4850
- Polar Surface Area
- 17.0700
- Molecular Volume
- 145.0800
- Alogp
- 3.0630
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piperitenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Piperitenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piperitenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Piperitenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piperitenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Methyl-4-isopropylidene-1-cyclohexen-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-CYCLOHEXEN-1-ONE, 3-METHYL-6-(1-METHYLETHYLIDENE)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-CYCLOHEXEN-1-ONE, 3-METHYL-6-(1-METHYLETHYLIDENE)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Cyclohexen-1-one,3-methyl-6-(1-methylethylidene)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-6-(1-methylethylidene)-2-cyclohexen-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-6-(1-methylethylidene)-2-cyclohexen-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-6-(1-methylethylidene)-2-cyclohexen-1-one #
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-6-(1-methylethylidene)-2-cyclohexen-1-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-6-(1-methylethylidene)cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methyl-6-(1-methylethylidene)cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-6-(1-methylethylidene)cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-6-(propan-2-ylidene)cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Terpinolenone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Terpinolenone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Terpinolenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-6-propan-2-ylidene-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-methyl-6-propan-2-ylidenecyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-6-propan-2-ylidenecyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
491-09-8
Role
alias
Source
HERB_v2
Preferred
No
Name
491-09-8
Role
alias
Source
TCMBank
Preferred
No
Name
491-09-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Isopropylidene-3-methyl-2-cyclohexenone
Role
alias
Source
TCMBank
Preferred
No
Name
6-isopropylidene-3-methyl-1-cyclohex-2-enone
Role
alias
Source
TCMBank
Preferred
No
Name
6-isopropylidene-3-methyl-cyclohex-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L8GSJ
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6A92
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-161030
Role
alias
Source
TCMBank
Preferred
No
Name
AK546262
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS022504705
Role
alias
Source
TCMBank
Preferred
No
Name
C01951
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17304
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL54161
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-729-5
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 3560
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3560
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3560
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3560
Role
alias
Source
HERB_v2
Preferred
No
Name
HKZQJZIFODOLFR-UHFFFAOYSA-
Role
alias
Source
TCMBank
Preferred
No
Name
HKZQJZIFODOLFR-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
IKR841W74D
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0102090056
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-787-631
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_023460
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-667470
Role
alias
Source
TCMBank
Preferred
No
Name
Pulespenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Pulespenone
Role
alias
Source
TCMBank
Preferred
No
Name
Pulespenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL220677
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-IKR841W74D
Role
alias
Source
TCMBank
Preferred
No
Name
Z2492396266
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC18157343
Role
alias
Source
TCMBank
Preferred
No
Name
p-Menth-1,4(8)-dien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
p-Mentha-1,4(8)-dien-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Mentha-1,4(8)-dien-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
p-Mentha-1,4(8)-dien-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
piperitenone
Role
alias
Source
TCMBank
Preferred
No
Name
荆芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JING JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
FineIeaf Schizonepeta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methyl-4-isopropylidene-1-cyclohexen-3-one2-CYCLOHEXEN-1-ONE, 3-METHYL-6-(1-METHYLETHYLIDENE)-2-Cyclohexen-1-one,3-methyl-6-(1-methylethylidene)-3-Methyl-6-(1-methylethylidene)-2-cyclohexen-1-one3-Methyl-6-(1-methylethylidene)-2-cyclohexen-1-one #3-Methyl-6-(1-methylethylidene)-2-cyclohexen-1-one, 9CI3-Methyl-6-(1-methylethylidene)cyclohex-2-en-1-one3-Methyl-6-(propan-2-ylidene)cyclohex-2-enone3-Terpinolenone3-methyl-6-propan-2-ylidene-cyclohex-2-en-1-one3-methyl-6-propan-2-ylidenecyclohex-2-en-1-one491-09-86-Isopropylidene-3-methyl-2-cyclohexenone6-isopropylidene-3-methyl-1-cyclohex-2-enone6-isopropylidene-3-methyl-cyclohex-2-en-1-oneAC1L8GSJAC1Q6A92AIDS-161030AK546262AKOS022504705C01951CHEBI:17304CHEMBL54161EINECS 207-729-5FEMA 3560FEMA No. 3560HKZQJZIFODOLFR-UHFFFAOYSA-HKZQJZIFODOLFR-UHFFFAOYSA-NIKR841W74DInChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3LMPR0102090056MolPort-001-787-631NCI60_023460NSC-667470PulespenoneSCHEMBL220677UNII-IKR841W74DZ2492396266ZINC18157343p-Menth-1,4(8)-dien-3-onep-Mentha-1,4(8)-dien-3-one荆芥JING JIEFineIeaf Schizonepeta
Cross References
Trusted external identifiers retained for this final record.
Cas
491-09-8
Herb
HBIN040073
Npass
NPC25771
Tcmid
17438
Tcmsp
MOL001593
Sym Map
SMIT03983SMIT17247
Pub Chem
381152
Tcmbank
TCMBANKIN014175TCMBANKIN056975
Etcm Ingredient
Piperitenone
Itcmdb Generated
ITX-INGREDIENT-66D7A96E527FITX-INGREDIENT-457D0CA1980A
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.90842
Jy
2.9538
Bic
0.74733
Cic
0.61408
Phi
2.27618
Sic
0.82249
Log D
3.063
Sc 0
11
Sc 1
11
Sc 2
15
Alog P
3.063
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.80338
In Ch I
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3
Mol Wt
150.221
Pmi X
33.2316
Cas Id
491-09-8
Energy
4.85
Sc 3 C
4
Sc 3 P
17
Smiles
CC1=CC(=O)C(=C(C)C)CC1
Zagreb
52
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
7.39981
Chi V 1
3.98858
Chi V 2
3.33349
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
2.632000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
48.031
Chi 3 Ch
0
Dipole X
0.42163
Dipole Y
-0.31858
Dipole Z
-0.06193
Iac Mean
1.18296
In Ch Ikey
HKZQJZIFODOLFR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.05440.0543787440.054379
Suppress
1
Tcm Name
荆芥
Admet Bbb
0.519
Chi V 3 C
0.60143
Chi V 3 P
2.04781
Es Sum D O
11.311
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
29.5741
Jurs Rasa
0.88923
Jurs Rncg
0.4645
Jurs Rncs
16.225
Jurs Rpcg
1
Jurs Rpcs
6.5212
Jurs Rpsa
0.11076
Jurs Sasa
315.342
Jurs Tasa
280.412
Jurs Tpsa
34.9296
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.5407
Shadow Xz
30.0371
Shadow Yz
20.347
Shadow Nu
2.53544
Tcm Name2
JING JIE
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/6918.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.53207
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.24852
Kappa 2 Am
3.03545
Kappa 3 Am
1.79344
Num Hdonors
0
Num Chains
4
Num Rings3
0
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
1.755
Es Sum Dss C
3.6
Es Sum S Ch3
6.016
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-302.299
Jurs Dpsa 3
21.5168
Jurs Fnsa 1
0.97932
Jurs Fnsa 2
-0.61063
Jurs Fnsa 3
-0.06449
Jurs Fpsa 1
0.02067
Jurs Fpsa 2
0.00374
Jurs Fpsa 3
0.00374
Jurs Pnsa 1
308.82
Jurs Pnsa 2
-192.554
Jurs Pnsa 3
-20.3351
Jurs Ppsa 1
6.5212
Jurs Ppsa 3
1.18173
Jurs Wnsa 1
97.3839
Jurs Wnsa 2
-60.7203
Jurs Wnsa 3
-6.41249
Jurs Wpsa 1
2.0564
Jurs Wpsa 3
0.37264
Num Pi Bonds
0
Tcm Name En
FineIeaf Schizonepeta
Admet Psa 2 D
17.3
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.981
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.063
Admet Ext Ppb
-1.93929
Drug Likeness
0.485
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
1
Es Count Dss C
4
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
1
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.59526
Shadow Xyfrac
0.66938
Shadow Xzfrac
0.75294
Shadow Yzfrac
0.72638
Strain Energy
2.13
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
150.104
Molecular Sasa
337.22
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0572
Shadow Ylength
7.06172
Shadow Zlength
3.96662
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(=O)C(=C(C)C)CC1
Molecular Savol
291.866
Molecule Weight
150.24
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.78813
Admet Solubility
-3.676
Canonical Smiles
CC1=CC(=O)C(=C(C)C)CC1
Herb Alias Names
491-09-83-TerpinolenonePulespenonep-Mentha-1,4(8)-dien-3-one2-CYCLOHEXEN-1-ONE, 3-METHYL-6-(1-METHYLETHYLIDENE)-3-Methyl-6-(1-methylethylidene)cyclohex-2-en-1-one3-Methyl-6-(1-methylethylidene)-2-cyclohexen-1-one3-methyl-6-propan-2-ylidenecyclohex-2-en-1-oneFEMA No. 3560
Minimized Energy
2.72
Molecular Weight
150.100
Molecular Volume
145.08
Molecular Weight
150.22
Num Macro Chains
0
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3983.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.961
Admet Ext Hepatotoxic
-4.55747
Admet Unknown Alog P98
0
Molecular Surface Area
185.35
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
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
9.15232
Fda Maximum Daily Dose (Fdamdd)
0.764
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.2892
Admet Ext Ppb Applicability#Mdpvalue
0.9938
Molecular Fractional Polar Surface Area
0.092
Admet Ext Hepatotoxic Applicability#Md
9.43816
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.075395
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.25542
Quantitative Estimate Of Drug Likeness（Qed）
0.485