ITCMDBv1
IngredientID 23998

Kusunol

C15H26O

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Herb: 8Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23998
Core Entity Id
29859
Source Entity Count
1
Preferred Name
Kusunol
Name En
Pubchem Id
146808
Smiles Canonical
C[C@H]1[C@@H]2C(=CCC[C@@H]2C)CC[C@H]1C(C)(C)O
Molecular Formula
C15H26O
Molecular Weight
222.3720
Inchikey
MQWIFDHBNGIVPO-UHFFFAOYSA-N
Inchi
InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3
Isomeric Smiles
CC1CCC=C2C1(CC(CC2)C(C)(C)O)C
Cas Id
Ob Score
Mol Logp
3.9200
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
1
Drug Likeness
0.6670
Polar Surface Area
20.2300
Molecular Volume
215.7400
Alogp
3.6650

Names

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

Name
Jinkoheremol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kusunol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Jinkoheremol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jinkoheremol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Jinkoheremol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Jinkoheremol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Jinkoheremol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kusunol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kusunol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kusunol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kusunol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kusunol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
jinkoheremol;kusunol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
沉香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
沉香; 白木香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
沉香;樟木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Aquilaria agallocha
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG; BAI MU XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEN XIANG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eaglewood; Chinese Eaglewood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Valerianol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Valerianol
Role
alias
Source
HERB_v2
Preferred
No
Name
1(10)-Eremophilen-11-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,2,3,4,6,7,8,8a-Octahydro-alpha,alpha,8,8a-tetramethylnaphthalene-2-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,4,6,7,8,8a-Octahydro-alpha,alpha,8,8a-tetramethylnaphthalene-2-methanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,2,3,4,6,7,8,8a-Octahydro-alpha,alpha,8,8a-tetramethylnaphthalene-2-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((2R,8R,8aS)-8,8a-Dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-(8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propan-2-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Naphthalenemethanol, 1,2,3,4,6,7,8,8a-octahydro-.alpha.,.alpha.,8,8a-tetramethyl-, (2R,8R,8aS)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-[(1S,8S)-1,8-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl]propan-2-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
20489-45-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
20489-45-6
Role
alias
Source
HERB_v2
Preferred
No
Name
94201-17-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
94201-17-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
94201-17-9
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L3TXZ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSXFV
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 303-600-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 303-600-3
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 303-600-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kusenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Kusenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Kusenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kusunol
Role
alias
Source
HERB_v2
Preferred
No
Name
Kusunol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Kusunol
Role
alias
Source
itcmdb_public
Preferred
No
Name
MQWIFDHBNGIVPO-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
Valerianol
Role
alias
Source
SymMap_v2
Preferred
No
Name
jinkoh-eremol
Role
alias
Source
itcmdb_public
Preferred
No
Name
jinkoh-eremol
Role
alias
Source
HERB_v2
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.

Jinkoheremoljinkoheremol;kusunol沉香沉香; 白木香沉香;樟木Aquilaria agallochaCHEN XIANGCHEN XIANG; BAI MU XIANGEaglewoodEaglewood; Chinese Eaglewood(+)-Valerianol1(10)-Eremophilen-11-ol1,2,3,4,6,7,8,8a-Octahydro-alpha,alpha,8,8a-tetramethylnaphthalene-2-methanol2-((2R,8R,8aS)-8,8a-Dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-ol2-(8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-ol2-(8,8a-dimethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl)propan-2-ol2-Naphthalenemethanol, 1,2,3,4,6,7,8,8a-octahydro-.alpha.,.alpha.,8,8a-tetramethyl-, (2R,8R,8aS)-2-[(1S,8S)-1,8-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl]propan-2-ol20489-45-694201-17-9AC1L3TXZAC1NSXFVEINECS 303-600-3KusenolMQWIFDHBNGIVPO-UHFFFAOYSA-NValerianoljinkoh-eremol5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031527HBIN032409
Npass
NPC113243NPC54732
Tcmid
1186612371
Sym Map
SMIT16120SMIT16228
Tcm Id
2479624797247982479924800
Pub Chem
146808
Tcmbank
TCMBANKIN020715TCMBANKIN051894TCMBANKIN051896TCMBANKIN060470
Etcm Ingredient
JinkoheremolKusunol
Itcmdb Generated
ITX-INGREDIENT-319253A8310FITX-INGREDIENT-3DAB9E2C223BITX-INGREDIENT-423EC8122AA0ITX-INGREDIENT-8AB441C334B5ITX-INGREDIENT-C1FA01CED91F

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.280633.5
Jx
2.203762.23806
Jy
2.221562.25569
Bic
0.786730.83934
Cic
0.50.71936
Phi
2.94253.17594
Sic
0.820150.875
Log D
3.6653.711
Sc 0
16
Sc 1
17
Sc 2
2627
Type
Other ingredients
Alog P
3.6653.711
Chi 0
11.922311.9747
Chi 1
7.338177.4097
Chi 2
7.65467.87911
In Ch I
InChI=1S/C15H26O/c1-11-6-5-7-12-8-9-13(14(2,3)16)10-15(11,12)4/h7,11,13,16H,5-6,8-10H2,1-4H3
Mol Wt
222.372
Pmi X
59.744364.44567.6565
Energy
11.3816.433.61
Sc 3 C
119
Sc 3 P
3334
Smiles
C1([H])([H])C([H])([H])C(=C([H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])[C@@]2([H])[C@]([H])(C([H])([H])[H])[C@]1([H])C(O[H])(C([H])([H])[H])C([H])([H])[H]C1([H])([H])C([H])([H])C(=C([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(O[H])C([H])([H])[H])C2([H])[H])[C@]2(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C1([H])[H]C1([H])([H])C([H])=C(C([H])([H])C([H])([H])[C@]([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])C([H])([H])[H])[C@@]2([H])[C@@]([H])(C([H])([H])[H])C1([H])[H]CC1CCC=C2C1(CC(CC2)C(C)(C)O)C
Zagreb
8688
37 Flag
37
Chi 3 C
2.18982.55159
Chi 3 P
5.63845.638416.02268
Chi V 0
11.162411.2148
Chi V 1
6.757086.82263
Chi V 2
6.51746.73051
C Count
15
Kappa 1
12.4567
Kappa 2
4.032924.34911
Kappa 3
2.204152.33976
Mol Log P
3.920000000000003
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
69.43269.506
Chi 3 Ch
0
Dipole X
-0.24593-1.08767-1.19983
Dipole Y
-0.07323-0.43499-1.19791
Dipole Z
-0.464240.250020.32997
Iac Mean
1.0872
In Ch Ikey
MQWIFDHBNGIVPO-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
沉香沉香; 白木香沉香;樟木
Admet Bbb
0.6490.664
Chi V 3 C
1.530561.8483
Chi V 3 P
4.922285.22276
Es Sum D O
0
Es Sum T N
0
E Adj Equ
196.499200.808
E Adj Mag
296.423310.764
Hba Count
0
Hbd Count
0
Iac Total
45.6625
Jurs Rasa
0.898120.914950.92397
Jurs Rncg
0.393820.39742
Jurs Rncs
11.646413.165515.7557
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.076020.085040.10187
Jurs Sasa
388.963389.132393.062
Jurs Tasa
349.488359.391359.633
Jurs Tpsa
29.572333.429639.6441
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
56.739857.919264.5826
Shadow Xz
39.245643.848246.811
Shadow Yz
28.672729.447632.8857
Shadow Nu
1.595431.841162.09018
Tcm Name2
Aquilaria agallochaCHEN XIANGCHEN XIANG; BAI MU XIANG
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/4596.mol2/TCM_database/2003_3d_all/4779.mol2/TCM_database/5.理气药(22-22)/沉香/Aquilaria agallocha/Structure/kusunol.mol2
Reference
13, 17896, 13 , 660
Chi V 3 Ch
0
Dipole Mag
1.118431.308031.3182
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
10.20410.269
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1647
Kappa 2 Am
3.870224.17726
Kappa 3 Am
2.098862.2292
Num Hdonors
1
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
2.4322.473
Es Sum Dss C
1.6731.686
Es Sum S Ch3
8.7048.737
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-388.963-389.132-393.062
Jurs Dpsa 3
27.859929.640431.9041
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.98137-0.99035
Jurs Fnsa 3
-0.07163-0.07541-0.08199
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
388.963389.132393.062
Jurs Pnsa 2
-381.882-385.208-389.267
Jurs Pnsa 3
-27.8599-29.6404-31.9041
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
151.292151.424154.498
Jurs Wnsa 2
-148.603-149.832-153.006
Jurs Wnsa 3
-10.8365-11.6505-12.4149
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CHEN XIANGEaglewoodEaglewood; Chinese Eaglewood
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
4.9836.242
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.2072.642
Es Sum Sss Nh
0
Es Sum Ssss C
-0.164-0.512
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
3.6653.711
Admet Ext Ppb
1.642981.74533
Drug Likeness
0.667
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
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
11
Organic Count
16
Rad Of Gyration
2.066832.108242.15534
Shadow Xyfrac
0.66440.69980.71646
Shadow Xzfrac
0.604030.67460.70449
Shadow Yzfrac
0.601860.664850.6687
Strain Energy
1.361.693.15
Es Count Ss Ch2
45
Es Count Ss Nh2
0
Es Count Sss Ch
24
Es Count Sss Nh
0
Es Count Ssss C
12
Es Count Ssss N
0
Molecular Mass
222.198
Molecular Sasa
420.224422.47
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.761811.027111.0607
Shadow Ylength
7.33048.100298.17444
Shadow Zlength
5.275696.007436.74538
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1CCC=C2C1(CC(CC2)C(C)(C)O)C
Molecular Savol
356.186358.283
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.12498-2.18381
Admet Solubility
-4.09-4.098
Canonical Smiles
CC1CCC=C2C1(CC(CC2)C(C)(C)O)C
Herb Alias Names
94201-17-9KusenolKusunol(+)-Valerianol2-(8,8a-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-yl)propan-2-oljinkoh-eremol20489-45-6EINECS 303-600-31,2,3,4,6,7,8,8a-Octahydro-alpha,alpha,8,8a-tetramethylnaphthalene-2-methanol
Minimized Energy
13.282.259.69
Molecular Weight
222.200
Molecular Volume
215.74216.77219.51
Molecular Weight
222.366222.37 g/mol
Molecule Formula
C15H26O
Num Macro Chains
0
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Molecular Formula
C15H26O
Num Rotatable Bonds
1
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
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.776-4.257
Admet Ext Hepatotoxic
-3.67871-4.39235
Admet Unknown Alog P98
0
Molecular Surface Area
262.81270.9
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
0.1230.124
Admet Ext Ppb Applicability#Md
7.221177.56098
Fda Maximum Daily Dose (Fdamdd)
0.0710.852
Admet Ext Hepatotoxic#Prediction
01
Admet Ext Cyp2 D6 Applicability#Md
9.389759.42019
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.0740.076
Admet Ext Hepatotoxic Applicability#Md
8.932579.49258
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.2504810.259499
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.2343110.491199
Quantitative Estimate Of Drug Likeness（Qed）
0.6670.669