ITCMDBv1
IngredientID 5557

4,4alpha,5,6,7,8-hexahydro-4,4alpha-dimethyl-6-(1-methylethenyl)-2(3h)-naphthalene

C15H22O

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5557
Core Entity Id
9368
Source Entity Count
1
Preferred Name
4,4alpha,5,6,7,8-hexahydro-4,4alpha-dimethyl-6-(1-methylethenyl)-2(3h)-naphthalene
Name En
Pubchem Id
Smiles Canonical
Molecular Formula
C15H22O
Molecular Weight
218.3350
Inchikey
Inchi
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.7510
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
Polar Surface Area
17.0700
Molecular Volume
206.1400
Alogp
3.7510

Names

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

Name
4,4alpha,5,6,7,8-hexahydro-4,4alpha-dimethyl-6-(1-methylethenyl)-2(3h)-naphthalene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4,4alpha,5,6,7,8-hexahydro-4,4alpha-dimethyl-6-(1-methylethenyl)-2(3h)-naphthalene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,4alpha,5,6,7,8-hexahydro-4,4alpha-dimethyl-6-(1-methylethenyl)-2(3h)-naphthalene
Role
preferred
Source
itcmdb_public
Preferred
Yes

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009923
Tcmid
31096
Tcmbank
TCMBANKIN046252

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.625
Jx
2.28537
Jy
2.30357
Bic
0.83874
Cic
0.375
Phi
2.81185
Sic
0.90625
Log D
3.751
Sc 0
16
Sc 1
17
Sc 2
26
Alog P
3.751
Chi 0
11.9223
Chi 1
7.43137
Chi 2
7.46593
Pmi X
62.3607
Energy
3.46
Sc 3 C
9
Sc 3 P
34
Zagreb
86
Chi 3 C
1.8299
Chi 3 P
6.03195
Chi V 0
10.6758
Chi V 1
6.32513
Chi V 2
5.9446
Kappa 1
12.4567
Kappa 2
4.34911
Kappa 3
2.20415
Sc 3 Ch
0
Alog P Mr
68.145
Chi 3 Ch
0
Dipole X
1.13016
Dipole Y
-3.30108
Dipole Z
0.07642
Iac Mean
1.12395
Is Chiral
0
Admet Bbb
0.732
Chi V 3 C
1.36528
Chi V 3 P
4.79331
Es Sum D O
11.592
Es Sum T N
0
E Adj Equ
196.499
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
42.7104
Jurs Rasa
0.87488
Jurs Rncg
0.3357
Jurs Rncs
16.5462
Jurs Rpcg
0.91967
Jurs Rpcs
5.99739
Jurs Rpsa
0.12511
Jurs Sasa
393.945
Jurs Tasa
344.658
Jurs Tpsa
49.2872
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.2669
Shadow Xz
42.5855
Shadow Yz
29.953
Shadow Nu
2.13127
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/3824.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.49001
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
11.63
Kappa 2 Am
3.8684
Kappa 3 Am
1.91187
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
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
4.101
Es Sum Dds N
0
Es Sum Ds Ch
1.925
Es Sum Dss C
3.034
Es Sum S Ch3
6.706
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-332.114
Jurs Dpsa 3
32.7353
Jurs Fnsa 1
0.92152
Jurs Fnsa 2
-0.80929
Jurs Fnsa 3
-0.07969
Jurs Fpsa 1
0.07847
Jurs Fpsa 2
0.01326
Jurs Fpsa 3
0.00341
Jurs Pnsa 1
363.03
Jurs Pnsa 2
-318.812
Jurs Pnsa 3
-31.3901
Jurs Ppsa 1
30.9154
Jurs Ppsa 3
1.34516
Jurs Wnsa 1
143.014
Jurs Wnsa 2
-125.595
Jurs Wnsa 3
-12.366
Jurs Wpsa 1
12.179
Jurs Wpsa 3
0.52991
Num Pi Bonds
0
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
4.172
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.138
Es Sum Sss Nh
0
Es Sum Ssss C
0.245
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.751
Admet Ext Ppb
3.00181
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
1
Es Count Dds N
0
Es Count Ds Ch
1
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
1.9118
Shadow Xyfrac
0.61982
Shadow Xzfrac
0.62238
Shadow Yzfrac
0.63546
Strain Energy
1.97
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
218.167
Molecular Sasa
412.565
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0759
Shadow Ylength
8.31888
Shadow Zlength
5.66606
Admet Bbb Level
0
Molecular Savol
354.192
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.46468
Admet Solubility
-4.824
Minimized Energy
1.49
Molecular Volume
206.14
Molecular Weight
218.335
Num Macro Chains
0
Molecular Formula
C15H22O
Molecular Formula
C15H22O
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.817
Admet Ext Hepatotoxic
-5.80723
Admet Unknown Alog P98
0
Molecular Surface Area
255.71
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
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.105
Admet Ext Ppb Applicability#Md
8.4822
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.70796
Admet Ext Ppb Applicability#Mdpvalue
0.999752
Molecular Fractional Polar Surface Area
0.066
Admet Ext Hepatotoxic Applicability#Md
7.29867
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.175183
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.985538