ITCMDBv1
IngredientID 43354

3,6,6-Trimethyl-Bicyclo[3,1,1]Hept-2-Ene

C10H16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
43354
Core Entity Id
86365
Source Entity Count
1
Preferred Name
3,6,6-Trimethyl-Bicyclo[3,1,1]Hept-2-Ene
Name En
Pubchem Id
162414988
Smiles Canonical
CC1=C[C@@H]2C[C@H](C1)C2(C)C
Molecular Formula
C10H16
Molecular Weight
136.2340
Inchikey
ZJUDTXCEVUJEOX-BDAKNGLRSA-N
Inchi
InChI=1S/C10H16/c1-7-4-8-6-9(5-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9+/m1/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
2.8720
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
0
Drug Likeness
Polar Surface Area
0.0000
Molecular Volume
136.1700
Alogp
2.8720

Names

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

Name
3,6,6-Trimethyl-Bicyclo[3,1,1]Hept-2-Ene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,6,6-Trimethyl-bicyclo[3,1,1]hept-2-ene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,6,6-Trimethyl-bicyclo[3,1,1]hept-2-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
杭白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HANG BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

杭白芷HANG BAI ZHITaiwan Angelica

Cross References

Trusted external identifiers retained for this final record.

Sym Map
SMIT21040
Tcmbank
TCMBANKIN011204
Etcm Ingredient
3,6,6-Trimethyl-bicyclo[3,1,1]hept-2-ene3,6,6-trimethyl-bicyclo[3.1.1]hept-2-ene
Itcmdb Generated
ITX-INGREDIENT-19912062B7D8ITX-INGREDIENT-BBF2CC044721ITX-INGREDIENT-F476C67C6C77ITX-INGREDIENT-F903477DF3D5

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.84643
Jx
2.26427
Jy
2.26427
Bic
0.79399
Cic
0.47548
Phi
1.07314
Sic
0.85686
Log D
2.872
Sc 0
10
Sc 1
11
Sc 2
18
Type
Other ingredients
Alog P
2.872
Chi 0
7.35337
Chi 1
4.60419
Chi 2
5.02749
Pmi X
25.2567
Energy
37.54
Sc 3 C
7
Sc 3 P
24
Smiles
C1([H])([H])[C@]([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H])C([H])=C(C([H])([H])[H])C2([H])[H]
Zagreb
58
Chi 3 C
1.48803
Chi 3 P
4.0472
Chi V 0
7.14626
Chi V 1
4.27765
Chi V 2
4.57762
Kappa 1
6.69421
Kappa 2
1.77777
Kappa 3
0.77777
Sc 3 Ch
0
Version
v2
Alog P Mr
44.722
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
0.96123
Is Chiral
0
Suppress
0
Tcm Name
杭白芷
Admet Bbb
0.734
Chi V 3 C
1.37699
Chi V 3 P
3.60038
Es Sum D O
0
Es Sum T N
0
E Adj Equ
106.267
E Adj Mag
186.117
Hba Count
0
Hbd Count
0
Iac Total
24.9921
Jurs Rasa
1
Jurs Rncg
0.1754
Jurs Rncs
4.57541
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
293.454
Jurs Tasa
293.454
Jurs Tpsa
0
Num Atoms
10
Num Bonds
11
Num Rings
3
Shadow Xy
36.4813
Shadow Xz
35.5119
Shadow Yz
25.6636
Shadow Nu
1.57809
Tcm Name2
HANG BAI ZHI
V Adj Equ
76.0167
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/8606.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
0
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
6.4502
Kappa 2 Am
1.66374
Kappa 3 Am
0.71644
Num Chains
3
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
2.486
Es Sum Dss C
1.625
Es Sum S Ch3
7.095
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-293.454
Jurs Dpsa 3
14.4103
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.46675
Jurs Fnsa 3
-0.04911
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
293.454
Jurs Pnsa 2
-136.967
Jurs Pnsa 3
-14.4103
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
86.1154
Jurs Wnsa 2
-40.1936
Jurs Wnsa 3
-4.22878
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Taiwan Angelica
Admet Psa 2 D
0
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
2.827
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.91
Es Sum Sss Nh
0
Es Sum Ssss C
0.638
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
2.872
Admet Ext Ppb
-0.371031
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
1
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
16
Num Ring Bonds
8
Organic Count
10
Rad Of Gyration
1.22959
Shadow Xyfrac
0.56534
Shadow Xzfrac
0.64964
Shadow Yzfrac
0.62761
Strain Energy
3.61
Es Count Ss Ch2
2
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
136.125
Molecular Sasa
303.036
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.28784
Shadow Ylength
6.94765
Shadow Zlength
5.88549
Admet Bbb Level
0
Molecular Savol
258.918
Num Atom Classes
9
Num Bridge Bonds
8
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.53304
Admet Solubility
-3.666
Minimized Energy
33.93
Molecular Weight
136.130
Molecular Volume
136.17
Molecular Weight
136.234
Num Macro Chains
0
Molecular Formula
C10H16
Molecular Formula
C10H16
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.441
Admet Ext Hepatotoxic
-4.11565
Admet Unknown Alog P98
0
Molecular Surface Area
165.65
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
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.74348
Fda Maximum Daily Dose (Fdamdd)
0.3490.938
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.259
Admet Ext Ppb Applicability#Mdpvalue
0.999018
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.81459
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013525
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.927911
Quantitative Estimate Of Drug Likeness（Qed）
0.449