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Herb: 2Ingredient: 1Target: 11Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27857
- Core Entity Id
- 34148
- Source Entity Count
- 1
- Preferred Name
- Nootkatin
- Name En
- Pubchem Id
- 238797
- Smiles Canonical
- CC(C)C1=CC(=O)C(=CC=C1CC=C(C)C)O
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- MNMNTZYOZZLKSV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H20O2/c1-10(2)5-6-12-7-8-14(16)15(17)9-13(12)11(3)4/h5,7-9,11H,6H2,1-4H3,(H,16,17)
- Isomeric Smiles
- CC(C)C1=CC(=O)C(=CC=C1CC=C(C)C)O
- Cas Id
- 924491
- Ob Score
- 31.8240
- Mol Logp
- 3.3845
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8110
- Polar Surface Area
- 37.2900
- Molecular Volume
- 213.0000
- Alogp
- 3.7130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nootkatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nootkatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nootkatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nootkatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nootkatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(3-methyl-2-butenyl)-4-(1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(3-methyl-2-butenyl)-4-(1-methylethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(3-methyl-2-butenyl)-4-(1-methylethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-5-(3-methylbut-2-enyl)-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-6-isopropyl-5-(3-methylbut-2-enyl)-1-cyclohepta-2,4,6-trienone
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-6-isopropyl-5-(3-methylbut-2-enyl)cyclohepta-2,4,6-trien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
4431-03-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4431-03-2
Role
alias
Source
HERB_v2
Preferred
No
Name
4431-03-2
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS228517
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1700891
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1700891
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10196125
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10196125
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002608535
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002608535
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 403527
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 403527
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 43339
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC403527
Role
alias
Source
TCMBank
Preferred
No
Name
NSC43339
Role
alias
Source
TCMBank
Preferred
No
Name
NSC43339
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13311346
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13311346
Role
alias
Source
itcmdb_public
Preferred
No
Name
nootkatin
Role
alias
Source
TCMBank
Preferred
No
Name
山刺柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN CI BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Juniper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(3-methyl-2-butenyl)-4-(1-methylethyl)-2-hydroxy-5-(3-methylbut-2-enyl)-6-propan-2-yl-cyclohepta-2,4,6-trien-1-one2-hydroxy-6-isopropyl-5-(3-methylbut-2-enyl)-1-cyclohepta-2,4,6-trienone2-hydroxy-6-isopropyl-5-(3-methylbut-2-enyl)cyclohepta-2,4,6-trien-1-one4431-03-2AIDS228517CHEMBL1700891DTXSID10196125MLS002608535NSC 403527NSC 43339NSC403527NSC43339SCHEMBL13311346山刺柏SHAN CI BAITaiwan Juniper
Cross References
Trusted external identifiers retained for this final record.
Cas
4431-03-2
Herb
HBIN037274
Npass
NPC297280
Tcmid
15694
Tcmsp
MOL001948
Sym Map
SMIT04283
Pub Chem
238797
Tcmbank
TCMBANKIN030648TCMBANKIN053315
Etcm Ingredient
Nootkatin
Itcmdb Generated
ITX-INGREDIENT-1FC45676AFDFITX-INGREDIENT-D6B4DB2A69BC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57246
Jx
3.12789
Jy
3.18056
Bic
0.8011
Cic
0.51499
Phi
4.64306
Sic
0.874
Log D
3.702
Sc 0
17
Sc 1
17
Sc 2
23
Type
Other ingredients
Alog P
3.713
Chi 0
12.9996
Chi 1
7.91359
Chi 2
7.40676
In Ch I
InChI=1S/C15H20O2/c1-10(2)5-6-12-7-8-14(16)15(17)9-13(12)11(3)4/h5,7-9,11H,6H2,1-4H3,(H,16,17)
Mol Wt
232.323
Pmi X
107.25
Cas Id
924491
Energy
18.77
Sc 3 C
6
Sc 3 P
26
Smiles
CC(C)C1=CC(=O)C(=CC=C1CC=C(C)C)O
Zagreb
80
Chi 3 C
1.51573
Chi 3 P
5.18476
Chi V 0
10.9493
Chi V 1
5.90961
Chi V 2
4.84804
Kappa 1
15.0588
Kappa 2
6.80529
Kappa 3
4.63905
Mol Log P
3.384500000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
74.822
Chi 3 Ch
0
Dipole X
-0.09642
Dipole Y
3.59639
Dipole Z
-0.0076
Iac Mean
1.23534
In Ch Ikey
MNMNTZYOZZLKSV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.82431.8243835531.824384
Suppress
0
Tcm Name
山刺柏
Admet Bbb
0.39
Chi V 3 C
0.88622
Chi V 3 P
2.70358
Es Sum D O
11.418
Es Sum T N
0
E Adj Equ
182.74
E Adj Mag
254.084
Hba Count
1
Hbd Count
1
Iac Total
45.7079
Jurs Rasa
0.77379
Jurs Rncg
0.29466
Jurs Rncs
13.5758
Jurs Rpcg
0.63565
Jurs Rpcs
5.21992
Jurs Rpsa
0.2262
Jurs Sasa
433.239
Jurs Tasa
335.238
Jurs Tpsa
98.0004
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
72.1526
Shadow Xz
38.776
Shadow Yz
29.1268
Shadow Nu
2.67465
Tcm Name2
SHAN CI BAI
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/6354.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.59769
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
9.582
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6541
Kappa 2 Am
5.78081
Kappa 3 Am
3.82463
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
1
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
6.982
Es Sum Dss C
2.88
Es Sum S Ch3
8.221
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-403.289
Jurs Dpsa 3
46.5995
Jurs Fnsa 1
0.96543
Jurs Fnsa 2
-1.17028
Jurs Fnsa 3
-0.10176
Jurs Fpsa 1
0.03456
Jurs Fpsa 2
0.0113
Jurs Fpsa 3
0.0058
Jurs Pnsa 1
418.264
Jurs Pnsa 2
-507.009
Jurs Pnsa 3
-44.0856
Jurs Ppsa 1
14.9746
Jurs Ppsa 3
2.51386
Jurs Wnsa 1
181.208
Jurs Wnsa 2
-219.656
Jurs Wnsa 3
-19.0996
Jurs Wpsa 1
6.48758
Jurs Wpsa 3
1.0891
Num Pi Bonds
0
Tcm Name En
Taiwan Juniper
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.795
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.285
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.713
Admet Ext Ppb
0.237994
Drug Likeness
0.811
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
4
Es Count Dss C
5
Es Count S Ch3
4
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
20
Num Ring Bonds
7
Organic Count
17
Rad Of Gyration
2.30782
Shadow Xyfrac
0.65042
Shadow Xzfrac
0.68863
Shadow Yzfrac
0.70226
Strain Energy
6.83
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
232.146
Molecular Sasa
445.89
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.2721
Shadow Ylength
9.03936
Shadow Zlength
4.58829
Admet Bbb Level
1
Isomeric Smiles
CC(C)C1=CC(=O)C(=CC=C1CC=C(C)C)O
Molecular Savol
387.643
Molecule Weight
232.35
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.291351
Admet Solubility
-3.822
Canonical Smiles
CC(C)C1=CC(=O)C(=CC=C1CC=C(C)C)O
Herb Alias Names
4431-03-2NSC43339NSC 43339NSC 4035272,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(3-methyl-2-butenyl)-4-(1-methylethyl)-MLS002608535DTXSID10196125CHEMBL1700891SCHEMBL13311346
Minimized Energy
11.94
Molecular Weight
232.150
Molecular Volume
213
Molecular Weight
232.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.753
Admet Ext Hepatotoxic
-4.63437
Admet Unknown Alog P98
0
Molecular Surface Area
276.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.177
Admet Ext Ppb Applicability#Md
10.5617
Fda Maximum Daily Dose (Fdamdd)
0.241
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.5096
Admet Ext Ppb Applicability#Mdpvalue
0.707691
Molecular Fractional Polar Surface Area
0.134
Admet Ext Hepatotoxic Applicability#Md
9.32943
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008225
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.300635
Quantitative Estimate Of Drug Likeness（Qed）
0.811