ITCMDBv1
IngredientID 97

Elemol

C15H26O

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
97
Core Entity Id
988
Source Entity Count
1
Preferred Name
Elemol
Name En
Pubchem Id
92138
Smiles Canonical
CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O
Molecular Formula
C15H26O
Molecular Weight
222.3720
Inchikey
GFJIQNADMLPFOW-VNHYZAJKSA-N
Inchi
InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1
Isomeric Smiles
CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O
Cas Id
639-99-6
Ob Score
19.0330
Mol Logp
3.9420
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
3
Drug Likeness
0.7170
Polar Surface Area
20.2300
Molecular Volume
216.0800
Alogp
3.7000

Names

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

Name
2-[(1R,3S,4S)-3-Isopropenyl-4-Methyl-4-Vinylcyclohexyl]Propan-2-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-[(1R,3S,4S)-3-Isopropenyl-4-Methyl-4-Vinylcyclohexyl]Propan-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-[(1R,3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl]propan-2-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-[(1R,3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl]propan-2-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(1r,3s,4s)-3-isopropenyl-4-methyl-4-vinylcyclohexyl]propan-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-[(1r,3s,4s)-3-isopropenyl-4-methyl-4-vinylcyclohexyl]propan-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Elemol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Elemol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Elemol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
elemol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-elemol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
北苍术;厚朴;木香;生姜;苍术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
甘松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI CANG ZHU;HOU PO;MU XIANG;SHENG JIANG;CANG ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nardostachys jatamansi
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Atractylodes;Officinal Mangolia ;Common Aucklandia (Costustoot);Fresh Common Ginger ;Swordlike Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
GAN SONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2S,4R)-(-)-alpha,alpha-Dimethyl-1-vinyl-o-menth-8-ene-4-methanol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(1R,3S,4S)-3-isopropenyl-4-methyl-4-vinyl-cyclohexyl]propan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
639-99-6
Role
alias
Source
TCMBank
Preferred
No
Name
639-99-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
639-99-6
Role
alias
Source
HERB_v2
Preferred
No
Name
8024-27-9
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-00210
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-00210
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-00210
Role
alias
Source
TCMBank
Preferred
No
Name
ALPHA-ELEMOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
ALPHA-ELEMOL
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, (1R-(1alpha,3alpha,4beta))-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, (1theta-(1alpha,3alpha,4beta))-
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-360-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-360-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-360-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elemol
Role
alias
Source
TCMBank
Preferred
No
Name
Elemol
Role
alias
Source
HERB_v2
Preferred
No
Name
Elemol
Role
alias
Source
itcmdb_public
Preferred
No
Name
GFJIQNADMLPFOW-GUTXKFCHSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
L92AJ7G06I
Role
alias
Source
HERB_v2
Preferred
No
Name
L92AJ7G06I
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-L92AJ7G06I
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-L92AJ7G06I
Role
alias
Source
HERB_v2
Preferred
No
Name
[1R-[1.alpha.,3.alpha.,4.beta.]]-4-Ethenyl-.alpha.,.alpha.,4-trimethyl-3-[1-methylethenyl]cyclohexanemethanol
Role
alias
Source
TCMBank
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-[(1R,3S,4S)-3-Isopropenyl-4-Methyl-4-Vinylcyclohexyl]Propan-2-Olβ-elemol北苍术;厚朴;木香;生姜;苍术甘松BEI CANG ZHU;HOU PO;MU XIANG;SHENG JIANG;CANG ZHUNardostachys jatamansiChinese Atractylodes;Officinal Mangolia ;Common Aucklandia (Costustoot);Fresh Common Ginger ;Swordlike AtractylodesGAN SONG(1S,2S,4R)-(-)-alpha,alpha-Dimethyl-1-vinyl-o-menth-8-ene-4-methanol2-[(1R,3S,4S)-3-isopropenyl-4-methyl-4-vinyl-cyclohexyl]propan-2-ol2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol639-99-68024-27-9AI3-00210ALPHA-ELEMOLCyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)-Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, (1R-(1alpha,3alpha,4beta))-Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, (1theta-(1alpha,3alpha,4beta))-EINECS 211-360-5GFJIQNADMLPFOW-GUTXKFCHSA-NL92AJ7G06IUNII-L92AJ7G06I[1R-[1.alpha.,3.alpha.,4.beta.]]-4-Ethenyl-.alpha.,.alpha.,4-trimethyl-3-[1-methylethenyl]cyclohexanemethanol5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
639-99-6
Herb
HBIN003599HBIN024978
Npass
NPC135836NPC39068
Tcmid
6745
Tcmsp
MOL000034MOL005969MOL006124MOL012364
Sym Map
SMIT02722SMIT07652SMIT15233
Tcm Id
224914657
Pub Chem
92138
Tcmbank
TCMBANKIN040774TCMBANKIN052072TCMBANKIN058683
Etcm Ingredient
2-[(1R,3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl]propan-2-olelemolβ-elemol
Itcmdb Generated
ITX-INGREDIENT-0C6F5AA49C17ITX-INGREDIENT-48C29C887F85ITX-INGREDIENT-6210C3D2C178ITX-INGREDIENT-A7D71892756FITX-INGREDIENT-C234F3BD3DCA

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.27439
Jx
2.87688
Jy
2.90107
Bic
0.78524
Cic
0.7256
Phi
3.68578
Sic
0.81859
Log D
3.7
Sc 0
16
Sc 1
16
Sc 2
25
Type
Other ingredients
Alog P
3.7
Chi 0
12.5605
Chi 1
7.20434
Chi 2
7.69541
In Ch I
InChI=1S/C15H26O/c1-7-15(6)9-8-12(14(4,5)16)10-13(15)11(2)3/h7,12-13,16H,1-2,8-10H2,3-6H3/t12-,13+,15-/m1/s1
Mol Wt
222.372
Pmi X
87.233987.3526
Cas Id
639-99-6
Energy
1820.35
Sc 3 C
11
Sc 3 P
29
Smiles
CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O[C@]1(C([H])([H])[H])(C(=C([H])[H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H][C@]1(C([H])([H])[H])(C([H])=C([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])O[H])C([H])([H])[C@@]1([H])C(C([H])([H])[H])=C([H])[H]
Zagreb
82
37 Flag
37
Chi 3 C
2.76413
Chi 3 P
5.33469
Chi V 0
11.2148
Chi V 1
6.2184
Chi V 2
6.23384
C Count
15
Kappa 1
14.0625
Kappa 2
4.70399
Kappa 3
3.02972
Mol Log P
3.942000000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.206
Chi 3 Ch
0
Dipole X
-1.23862-1.39725
Dipole Y
-0.01966-0.1507
Dipole Z
-0.260430.22304
Iac Mean
1.0872
In Ch Ikey
GFJIQNADMLPFOW-VNHYZAJKSA-N
Is Chiral
0
Ob Score
19.03319.0331206219.033121;39.27172739.2717269939.272
Suppress
01
Tcm Name
北苍术;厚朴;木香;生姜;苍术甘松
Admet Bbb
0.66
Chi V 3 C
1.91377
Chi V 3 P
4.40798
Es Sum D O
0
Es Sum T N
0
E Adj Equ
182.388
E Adj Mag
282.193
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.903870.93029
Jurs Rncg
0.35838
Jurs Rncs
10.137613.9008
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.06970.09612
Jurs Sasa
403.491405.792
Jurs Tasa
364.705377.505
Jurs Tpsa
28.286638.7869
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
60.32760.6653
Shadow Xz
43.811843.949
Shadow Yz
34.790135.2805
Shadow Nu
1.716361.73276
Tcm Name2
BEI CANG ZHU;HOU PO;MU XIANG;SHENG JIANG;CANG ZHUNardostachys jatamansi
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/2688.mol2/TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/elemol.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
1.258681.42927
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
10.129
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5048
Kappa 2 Am
4.3668
Kappa 3 Am
2.77817
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
8.081
Es Sum Dds N
0
Es Sum Ds Ch
2.076
Es Sum Dss C
1.218
Es Sum S Ch3
8.2
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-403.491-405.792
Jurs Dpsa 3
33.602837.2888
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.08831
Jurs Fnsa 3
-0.08281-0.09242
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
403.491405.792
Jurs Pnsa 2
-439.121-441.625
Jurs Pnsa 3
-33.6028-37.2888
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
162.805164.667
Jurs Wnsa 2
-177.182-179.208
Jurs Wnsa 3
-13.6358-15.0457
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese Atractylodes;Officinal Mangolia ;Common Aucklandia (Costustoot);Fresh Common Ginger ;Swordlike Atractylodes GAN SONG
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
20.815
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
3.208
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.83
Es Sum Sss Nh
0
Es Sum Ssss C
-0.413
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.7
Admet Ext Ppb
0.175246
Drug Likeness
0.717
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
2
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
1.711571.73202
Shadow Xyfrac
0.610320.62346
Shadow Xzfrac
0.652770.68167
Shadow Yzfrac
0.615020.61711
Strain Energy
3.883.99
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
425.935
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.519410.7841
Shadow Ylength
9.198419.21717
Shadow Zlength
6.128856.22361
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O
Molecular Savol
362.641
Molecule Weight
222.41268.49
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.52455
Admet Solubility
-3.8
Canonical Smiles
CC(=C)C1CC(CCC1(C)C=C)C(C)(C)O
Herb Alias Names
Elemol639-99-6ALPHA-ELEMOL.alpha.-ElemolUNII-L92AJ7G06IL92AJ7G06I2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-olEINECS 211-360-52-[(1r,3s,4s)-4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]propan-2-olAI3-00210
Minimized Energy
14.0116.47
Molecular Weight
222.200
Molecular Volume
216.08217.11
Molecular Weight
222.366222.37
Molecule Formula
C15H26O
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7652.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.313
Admet Ext Hepatotoxic
-4.30112
Admet Unknown Alog P98
0
Molecular Surface Area
289.48
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.122
Admet Ext Ppb Applicability#Md
8.70301
Fda Maximum Daily Dose (Fdamdd)
0.1180.2110.455
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.4744
Admet Ext Ppb Applicability#Mdpvalue
0.999198
Molecular Fractional Polar Surface Area
0.069
Admet Ext Hepatotoxic Applicability#Md
9.10979
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.234916
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.402402
Quantitative Estimate Of Drug Likeness（Qed）
0.717