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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7716
- Core Entity Id
- 11755
- Source Entity Count
- 1
- Preferred Name
- 6-isohexenyl-alpha-naphthoquinone
- Name En
- Pubchem Id
- 5318572
- Smiles Canonical
- CC(=CCCC1=CC2=C(C=C1)C(=O)C=CC2=O)C
- Molecular Formula
- C16H16O2
- Molecular Weight
- 240.3020
- Inchikey
- LYCONGPDLAMOQE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H16O2/c1-11(2)4-3-5-12-6-7-13-14(10-12)16(18)9-8-15(13)17/h4,6-10H,3,5H2,1-2H3
- Isomeric Smiles
- CC(=CCCC1=CC2=C(C=C1)C(=O)C=CC2=O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5206
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7570
- Polar Surface Area
- 34.1400
- Molecular Volume
- 198.2500
- Alogp
- 4.0700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Isohexenyl-alpha-naphthoquinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-isohexenyl-alpha-naphthoquinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-isohexenyl-alpha-naphthoquinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-isohexenyl-alpha-naphthoquinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-(4-Methyl-3-pentenyl)-1,4-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(4-Methyl-3-pentenyl)-1,4-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(4-methylpent-3-en-1-yl)naphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(4-methylpent-3-en-1-yl)naphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
6-isohexenyl-α-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL55858
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL55858
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7626880
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7626880
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-(4-Methyl-3-pentenyl)-1,4-naphthoquinone6-(4-methylpent-3-en-1-yl)naphthalene-1,4-dione6-isohexenyl-α-naphthoquinoneCHEMBL55858SCHEMBL7626880
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012476
Npass
NPC155232
Tcmid
1145231354
Pub Chem
5318572
Tcmbank
TCMBANKIN039844
Etcm Ingredient
6-Isohexenyl-alpha-naphthoquinone
Itcmdb Generated
ITX-INGREDIENT-DFF329C632A4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50325
Jx
2.20012
Jy
2.23499
Bic
0.7453
Cic
0.66666
Phi
3.56124
Sic
0.84012
Log D
4.07
Sc 0
18
Sc 1
19
Sc 2
26
Alog P
4.07
Chi 0
13.121
Chi 1
8.57538
Chi 2
7.86345
In Ch I
InChI=1S/C16H16O2/c1-11(2)4-3-5-12-6-7-13-14(10-12)16(18)9-8-15(13)17/h4,6-10H,3,5H2,1-2H3
Mol Wt
240.302
Pmi X
76.9468
Energy
12.63
Sc 3 C
6
Sc 3 P
32
Smiles
CC(=CCCC1=CC2=C(C=C1)C(=O)C=CC2=O)C
Zagreb
90
Chi 3 C
1.35594
Chi 3 P
5.99669
Chi V 0
10.6948
Chi V 1
6.10744
Chi V 2
4.76192
Kappa 1
14.41
Kappa 2
6.43787
Kappa 3
3.75
Mol Log P
3.520600000000003
Sc 3 Ch
0
Alog P Mr
75.177
Chi 3 Ch
0
Dipole X
-3.64719
Dipole Y
-6.12352
Dipole Z
3e-05
Iac Mean
1.26393
In Ch Ikey
LYCONGPDLAMOQE-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
0.557
Chi V 3 C
0.66871
Chi V 3 P
2.98657
Es Sum D O
23.311
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
2
Hbd Count
0
Iac Total
42.9737
Jurs Rasa
0.80314
Jurs Rncg
0.26047
Jurs Rncs
11.2192
Jurs Rpcg
0.42447
Jurs Rpcs
3.07566
Jurs Rpsa
0.19685
Jurs Sasa
440.866
Jurs Tasa
354.077
Jurs Tpsa
86.7884
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
74.1757
Shadow Xz
40.866
Shadow Yz
22.0225
Shadow Nu
4.2324
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/4425.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
7.12737
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
12.4957
Kappa 2 Am
5.12995
Kappa 3 Am
2.84847
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.538
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.16
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.865
Es Sum Dss C
1.135
Es Sum S Ch3
4.138
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-391.111
Jurs Dpsa 3
41.5348
Jurs Fnsa 1
0.94357
Jurs Fnsa 2
-1.04776
Jurs Fnsa 3
-0.08731
Jurs Fpsa 1
0.05642
Jurs Fpsa 2
0.02475
Jurs Fpsa 3
0.0069
Jurs Pnsa 1
415.989
Jurs Pnsa 2
-461.92
Jurs Pnsa 3
-38.4918
Jurs Ppsa 1
24.8772
Jurs Ppsa 3
3.04297
Jurs Wnsa 1
183.395
Jurs Wnsa 2
-203.645
Jurs Wnsa 3
-16.9697
Jurs Wpsa 1
10.9675
Jurs Wpsa 3
1.34154
Num Pi Bonds
0
Admet Psa 2 D
34.601
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
1.849
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
2
Num H Donors
0
Admet Alog P98
4.07
Admet Ext Ppb
2.96622
Drug Likeness
0.757
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
3
Es Count S Ch3
2
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
16
Num Ring Bonds
11
Organic Count
18
Rad Of Gyration
2.73268
Shadow Xyfrac
0.62974
Shadow Xzfrac
0.83487
Shadow Yzfrac
0.79132
Strain Energy
15.45
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
240.115
Molecular Sasa
446.221
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3934
Shadow Ylength
8.18342
Shadow Zlength
3.40076
Admet Bbb Level
1
Isomeric Smiles
CC(=CCCC1=CC2=C(C=C1)C(=O)C=CC2=O)C
Molecular Savol
393.877
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.49417
Admet Solubility
-4.876
Canonical Smiles
CC(=CCCC1=CC2=C(C=C1)C(=O)C=CC2=O)C
Herb Alias Names
6-(4-Methyl-3-pentenyl)-1,4-naphthoquinoneCHEMBL55858SCHEMBL76268806-(4-methylpent-3-en-1-yl)naphthalene-1,4-dione
Minimized Energy
-2.82
Molecular Weight
240.120
Molecular Volume
198.25
Molecular Weight
240.297
Num Macro Chains
0
Molecular Formula
C16H16O2
Molecular Formula
C16H16O2
Molecular Formula
C16H16O2
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.57
Admet Ext Hepatotoxic
-6.45685
Admet Unknown Alog P98
0
Molecular Surface Area
261.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.157
Admet Ext Ppb Applicability#Md
10.6361
Fda Maximum Daily Dose (Fdamdd)
0.914
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0256
Admet Ext Ppb Applicability#Mdpvalue
0.672689
Molecular Fractional Polar Surface Area
0.13
Admet Ext Hepatotoxic Applicability#Md
10.8461
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.021106
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.009996
Quantitative Estimate Of Drug Likeness（Qed）
0.609