ITCMDBv1
IngredientID 10292

Alpha-chamigrene

C15H24

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10292
Core Entity Id
14599
Source Entity Count
1
Preferred Name
Alpha-chamigrene
Name En
Pubchem Id
442351
Smiles Canonical
CC1=CCC2(CC1)C(=CCCC2(C)C)C
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
SIBCECUUMHIAAM-OAHLLOKOSA-N
Inchi
InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1
Isomeric Smiles
CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C
Cas Id
Ob Score
Mol Logp
4.8693
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
0
Drug Likeness
0.4940
Polar Surface Area
0.0000
Molecular Volume
218.4900
Alogp
5.1550

Names

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

Name
Alpha-Chamigrene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Alpha-Chamigrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-chamigrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-chamigrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Chamigrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-chamigrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-3,7,11,11-tetramethylspiro[5.5]undeca-3,7-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-3,7,11,11-tetramethylspiro[5.5]undeca-3,7-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,5-trimethyl-6-(4-methylcyclohex-3-en-1-yl)cyclohexene
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,5,5-trimethyl-6-(4-methylcyclohex-3-en-1-yl)cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
19912-83-5
Role
alias
Source
HERB_v2
Preferred
No
Name
19912-83-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CNK
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CNK
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSTHR
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSTHR
Role
alias
Source
TCMBank
Preferred
No
Name
C09635
Role
alias
Source
HERB_v2
Preferred
No
Name
C09635
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10220
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10220
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40331805
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40331805
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108602
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108602
Role
alias
Source
HERB_v2
Preferred
No
Name
SPIRO[5.5]UNDECA-1,8-DIENE,1,
Role
alias
Source
itcmdb_public
Preferred
No
Name
SPIRO[5.5]UNDECA-1,8-DIENE,1,
Role
alias
Source
HERB_v2
Preferred
No
Name
α-chamigrene
Role
alias
Source
TCMBank
Preferred
No
Name
2,7-chamigradiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
.alpha.-Chamigrene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,5,9-Tetramethylspiro[5.5]undeca-1,8-diene #
Role
alias
Source
HERB_v2
Preferred
No
Name
18045-70-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70334122
Role
alias
Source
HERB_v2
Preferred
No
Name
SIBCECUUMHIAAM-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro[5.5]undeca-1,8-diene, 1,5,5,9-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spiro[5.5]undeca-1,8-diene, 1,5,5,9-tetramethyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-diene(6R)-3,7,11,11-tetramethylspiro[5.5]undeca-3,7-diene1,5,5-trimethyl-6-(4-methylcyclohex-3-en-1-yl)cyclohexene19912-83-5AC1L9CNKAC1NSTHRC09635CHEBI:10220DTXSID40331805Q27108602SPIRO[5.5]UNDECA-1,8-DIENE,1,α-chamigrene2,7-chamigradiene.alpha.-Chamigrene1,5,5,9-Tetramethylspiro[5.5]undeca-1,8-diene #18045-70-0DTXSID70334122SIBCECUUMHIAAM-UHFFFAOYSA-NSpiro[5.5]undeca-1,8-diene, 1,5,5,9-tetramethyl-Spiro[5.5]undeca-1,8-diene, 1,5,5,9-tetramethyl-, (R)-

Cross References

Trusted external identifiers retained for this final record.

Cas
19912-83-5
Herb
HBIN015451HBIN005000
Npass
NPC115218NPC310951
Tcmid
307623465
Sym Map
SMIT19132
Tcm Id
8808
Pub Chem
442351519725
Tcmbank
TCMBANKIN042960TCMBANKIN013508
Etcm Ingredient
alpha-Chamigrene
Itcmdb Generated
ITX-INGREDIENT-FBA46DC8013C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.125
Jx
2.17919
Jy
2.17919
Bic
0.73565
Cic
0.875
Phi
3.27943
Sic
0.78125
Log D
5.155
Sc 0
16
Sc 1
17
Sc 2
25
Type
Other ingredients
Alog P
5.155
Chi 0
11.7591
Chi 1
7.50483
Chi 2
7.40382
In Ch I
InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h6-7H,5,8-11H2,1-4H3/t15-/m1/s1
Mol Wt
204.357
Pmi X
65.6619
Energy
17.53
Sc 3 C
8
Sc 3 P
31
Smiles
CC1=CCC2(CC1)C(=CCCC2(C)C)C
Zagreb
84
Chi 3 C
1.83774
Chi 3 P
5.56438
Chi V 0
11.3449
Chi V 1
6.82813
Chi V 2
6.538
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.6514
Mol Log P
4.869300000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.125
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
0
Iac Mean
0.95871
In Ch Ikey
SIBCECUUMHIAAM-OAHLLOKOSA-N
Is Chiral
0
Suppress
0
Admet Bbb
1.439
Chi V 3 C
1.67126
Chi V 3 P
4.7374
Es Sum D O
0
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
0
Hbd Count
0
Iac Total
40.2659
Jurs Rasa
1
Jurs Rncg
0.10847
Jurs Rncs
2.72475
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
402.624
Jurs Tasa
402.624
Jurs Tpsa
0
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
65.041
Shadow Xz
44.1981
Shadow Yz
32.3326
Shadow Nu
2.19246
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/1321.mol2
Reference
2
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
11.9507
Kappa 2 Am
4.39061
Kappa 3 Am
2.44098
Num Hdonors
0
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
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
4.965
Es Sum Dss C
3.264
Es Sum S Ch3
9.583
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-402.624
Jurs Dpsa 3
20.3332
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.78559
Jurs Fnsa 3
-0.05051
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
402.624
Jurs Pnsa 2
-316.296
Jurs Pnsa 3
-20.3332
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
162.106
Jurs Wnsa 2
-127.348
Jurs Wnsa 3
-8.18664
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
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
6.696
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.722
Es Sum Sss Nh
0
Es Sum Ssss C
0.516
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
5.155
Admet Ext Ppb
2.03989
Drug Likeness
0.494
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
2
Es Count Dss C
2
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
0
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
12
Organic Count
16
Rad Of Gyration
2.10792
Shadow Xyfrac
0.59897
Shadow Xzfrac
0.63236
Shadow Yzfrac
0.65282
Strain Energy
2.13
Es Count Ss Ch2
5
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
218.203
Molecular Sasa
437.718
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.3789
Shadow Ylength
8.77195
Shadow Zlength
5.64611
Admet Bbb Level
0
Isomeric Smiles
CC1=CC[C@@]2(CC1)C(=CCCC2(C)C)C
Molecular Savol
372.224
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
0.618676
Admet Solubility
-5.998
Canonical Smiles
CC1=CCC2(CC1)C(=CCCC2(C)C)C
Herb Alias Names
19912-83-5C09635(6R)-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dieneAC1L9CNKCHEBI:10220(6R)-3,7,11,11-tetramethylspiro[5.5]undeca-3,7-dieneDTXSID40331805SPIRO[5.5]UNDECA-1,8-DIENE,1,Q27108602
Minimized Energy
15.4
Molecular Weight
218.200
Molecular Volume
218.49
Molecular Weight
204.35 g/mol
Num Macro Chains
0
Molecular Formula
C16H26
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
0
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
2
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-5.071
Admet Ext Hepatotoxic
-6.46205
Admet Unknown Alog P98
0
Molecular Surface Area
270.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.24277
Fda Maximum Daily Dose (Fdamdd)
0.152
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.6551
Admet Ext Ppb Applicability#Mdpvalue
0.999939
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.87833
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.041113
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.518879
Quantitative Estimate Of Drug Likeness（Qed）
0.536