ITCMDBv1
IngredientID 10268

Zinc01609418

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
10268
Core Entity Id
14572
Source Entity Count
1
Preferred Name
Zinc01609418
Name En
Pubchem Id
10586
Smiles Canonical
CC1=CCC(CC1)C(C)(CCC=C(C)C)O
Molecular Formula
C15H26O
Molecular Weight
222.3720
Inchikey
RGZSQWQPBWRIAQ-CABCVRRESA-N
Inchi
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
Isomeric Smiles
CC1=CC[C@@H](CC1)[C@](C)(CCC=C(C)C)O
Cas Id
23089-26-1
Ob Score
15.9170
Mol Logp
4.2302
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.7060
Polar Surface Area
20.2300
Molecular Volume
221.2300
Alogp
4.3090

Names

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

Name
(-)-Alpha-Bisabolol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Zinc01609418
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Alpha-Bisabolol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-alpha-bisabolol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-alpha-bisabolol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zinc01609418
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zinc01609418
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zinc01609418
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-bisabolol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-bisabolol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-anymol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-anymol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-epi-alpha-bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-epi-alpha-bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-6-Methyl-2-((R)-4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-6-Methyl-2-((R)-4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
23089-26-1
Role
alias
Source
HERB_v2
Preferred
No
Name
23089-26-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
515-69-5
Role
alias
Source
HERB_v2
Preferred
No
Name
515-69-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-epi-.alpha.-Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-epi-.alpha.-Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
76738-75-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
76738-75-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:68658
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68658
Role
alias
Source
HERB_v2
Preferred
No
Name
Kamillosan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kamillosan
Role
alias
Source
HERB_v2
Preferred
No
Name
Kamilosan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kamilosan
Role
alias
Source
HERB_v2
Preferred
No
Name
LEVOMENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
LEVOMENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Levomenolum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Levomenolum
Role
alias
Source
HERB_v2
Preferred
No
Name
U799YDE8BR
Role
alias
Source
HERB_v2
Preferred
No
Name
U799YDE8BR
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Bisabolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Bisabolol
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-Alpha-Bisabololalpha-bisabolol青蒿Artemisia annua(+)-anymol(+)-epi-alpha-bisabolol(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol(S)-6-Methyl-2-((R)-4-methylcyclohex-3-en-1-yl)hept-5-en-2-ol23089-26-1515-69-57-epi-.alpha.-Bisabolol76738-75-5BisabololCHEBI:68658KamillosanKamilosanLEVOMENOLLevomenolumU799YDE8BR2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
23089-26-1
Herb
HBIN015409HBIN015410HBIN048935
Npass
NPC157781NPC179169
Tcmid
24842341403440535539
Tcmsp
MOL000166MOL001085MOL006181
Sym Map
SMIT02314SMIT02822SMIT03561SMIT07838
Tcm Id
19479214876960
Pub Chem
1058612015514423436506009
Tcmbank
TCMBANKIN043847TCMBANKIN059987
Etcm Ingredient
alpha-bisabolol
Itcmdb Generated
ITX-INGREDIENT-63BDAEECBE21ITX-INGREDIENT-6A9967D19F68

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.89939
Jx
2.45049
Jy
2.47866
Bic
0.69531
Cic
1.1006
Phi
4.78942
Sic
0.72484
Log D
4.309
Sc 0
16
Sc 1
16
Sc 2
22
Type
Other ingredients
Alog P
4.309
Chi 0
12.1818
Chi 1
7.41552
Chi 2
7.23145
In Ch I
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15-/m0/s1
Mol Wt
222.372
Pmi X
51.9769
Cas Id
23089-26-1
Energy
0.38
Sc 3 C
7
Sc 3 P
23
Smiles
CC1=CCC(CC1)C(C)(CCC=C(C)C)O[C@@]1([H])([C@@](O[H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
76
37 Flag
37
Chi 3 C
1.89173
Chi 3 P
4.72361
Chi V 0
11.2148
Chi V 1
6.42973
Chi V 2
5.6991
C Count
15
Kappa 1
14.0625
Kappa 2
6.07438
Kappa 3
4.81663
Mol Log P
4.230200000000004
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
72.186
Chi 3 Ch
0
Dipole X
0.11274
Dipole Y
0.42257
Dipole Z
-0.31087
Iac Mean
1.0872
In Ch Ikey
RGZSQWQPBWRIAQ-CABCVRRESA-NRGZSQWQPBWRIAQ-GJZGRUSLSA-N
Is Chiral
0
Ob Score
15.9169554215.91717.242491;21.6157346321.616
Suppress
0
Tcm Name
青蒿
Admet Bbb
0.848
Chi V 3 C
1.21976
Chi V 3 P
3.72052
Es Sum D O
0
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.92651
Jurs Rncg
0.37024
Jurs Rncs
11.9011
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.07348
Jurs Sasa
437.425
Jurs Tasa
405.281
Jurs Tpsa
32.1438
Num Atoms
16
Num Bonds
16
Num Rings
1
Shadow Xy
66.7142
Shadow Xz
51.3876
Shadow Yz
27.2924
Shadow Nu
2.59919
V Adj Equ
139.152
V Adj Mag
160
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/alpha-bisabolol.mol2
Chi V 3 Ch
0
Dipole Mag
0.53657
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
10.479
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5048
Kappa 2 Am
5.67435
Kappa 3 Am
4.46244
Num Hdonors
1
Num Chains
5
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
0
Es Sum Dds N
0
Es Sum Ds Ch
4.515
Es Sum Dss C
2.825
Es Sum S Ch3
8.418
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-437.425
Jurs Dpsa 3
31.0611
Jurs Fnsa 1
1
Jurs Fnsa 2
-1.05262
Jurs Fnsa 3
-0.07101
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
437.425
Jurs Pnsa 2
-460.44
Jurs Pnsa 3
-31.0611
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
191.34
Jurs Wnsa 2
-201.408
Jurs Wnsa 3
-13.5869
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Artemisia annua
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
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
5.227
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.445
Es Sum Sss Nh
0
Es Sum Ssss C
-0.497
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
4.309
Admet Ext Ppb
1.65932
Drug Likeness
0.706
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
1
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
6
Organic Count
16
Rad Of Gyration
2.5419
Shadow Xyfrac
0.62755
Shadow Xzfrac
0.65327
Shadow Yzfrac
0.66729
Strain Energy
1.12
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
451.658
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2988
Shadow Ylength
7.43469
Shadow Zlength
5.50126
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC[C@@H](CC1)[C@](C)(CCC=C(C)C)OCC1=CC[C@H](CC1)[C@](C)(CCC=C(C)C)O
Molecular Savol
384.662
Molecule Weight
222.369222.41
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.102042
Admet Solubility
-4.047
Canonical Smiles
CC1=CCC(CC1)C(C)(CCC=C(C)C)O
Herb Alias Names
LEVOMENOL23089-26-1Kamillosanalpha-BisabololBisabololalpha-(-)-BisabololLevomenolumKamilosan.alpha.-Bisabolol
Minimized Energy
-0.74
Molecular Weight
222.200
Molecular Volume
221.23
Molecular Weight
222.366222.37
Molecule Formula
C15H26O
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-4.152
Admet Ext Hepatotoxic
-7.34285
Admet Unknown Alog P98
0
Molecular Surface Area
283.21
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.115
Admet Ext Ppb Applicability#Md
8.38565
Fda Maximum Daily Dose (Fdamdd)
0.118
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.63292
Admet Ext Ppb Applicability#Mdpvalue
0.999857
Molecular Fractional Polar Surface Area
0.071
Admet Ext Hepatotoxic Applicability#Md
9.85645
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.533874
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.12135
Quantitative Estimate Of Drug Likeness（Qed）
0.706