ITCMDBv1
IngredientID 10424

Alpha-patchoulene

C15H24

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Herb: 7Ingredient: 1Target: 6Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10424
Core Entity Id
14748
Source Entity Count
1
Preferred Name
Alpha-patchoulene
Name En
Pubchem Id
521710
Smiles Canonical
CC1=CC[C@H]2C[C@H]3[C@H](C)CC[C@@]13C2(C)C
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
KVQOADNSNSUAJT-UHFFFAOYSA-N
Inchi
InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3
Isomeric Smiles
CC1CCC23C1CC(C2(C)C)CC=C3C
Cas Id
560-32-7
Ob Score
54.6360
Mol Logp
4.4150
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
0
Drug Likeness
0.5130
Polar Surface Area
0.0000
Molecular Volume
200.3100
Alogp
4.1230

Names

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

Name
Alpha-Patchoulene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-patchoulene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-patchoulene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-patchoulene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
甘松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Nardostachys jatamansi
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GAN SONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,3aS,7S,8aR)-1,4,9,9-Tetramethyl-2,3,6,7,8,8a-hexahydro-1H-3a,7-methanoazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aS,7S,8aR)-1,4,9,9-Tetramethyl-2,3,6,7,8,8a-hexahydro-1H-3a,7-methanoazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Patchoulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Patchoulene
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1.alpha.,3a.alpha.,7.alpha.,8a.beta.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1.alpha.,3a.alpha.,7.alpha.,8a.beta.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1R,3aS,7S,8aR)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1R,3aS,7S,8aR)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-3a,7-Methanoazulene, 2,3,6,7,8,8a.alpha.-hexahydro-1.beta.,4,9,9-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-3a,7-Methanoazulene, 2,3,6,7,8,8aalpha-hexahydro-1beta,4,9,9-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,10,11,11-tetramethyltricyclo(5.3.1.01,5)undec-9-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
4,10,11,11-tetramethyltricyclo(5.3.1.01,5)undec-9-ene
Role
alias
Source
itcmdb_public
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.

甘松Nardostachys jatamansiGAN SONG(1R,3aS,7S,8aR)-1,4,9,9-Tetramethyl-2,3,6,7,8,8a-hexahydro-1H-3a,7-methanoazulene.alpha.-Patchoulene1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1.alpha.,3a.alpha.,7.alpha.,8a.beta.)-1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1R,3aS,7S,8aR)-rel-1H-3a,7-Methanoazulene, 2,3,6,7,8,8a.alpha.-hexahydro-1.beta.,4,9,9-tetramethyl-1H-3a,7-Methanoazulene, 2,3,6,7,8,8aalpha-hexahydro-1beta,4,9,9-tetramethyl-4,10,11,11-tetramethyltricyclo(5.3.1.01,5)undec-9-ene5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
560-32-7
Herb
HBIN015634
Npass
NPC292340
Tcmid
1669425369
Tcmsp
MOL005885MOL007935
Sym Map
SMIT07579SMIT18844
Pub Chem
521710
Tcmbank
TCMBANKIN037317
Itcmdb Generated
ITX-INGREDIENT-1A9430E6EF6C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.45656
Jx
2.16626
Jy
2.16626
Bic
0.82892
Cic
0.45032
Phi
1.78739
Sic
0.88473
Log D
4.123
Sc 0
15
Sc 1
17
Sc 2
29
Type
Other ingredients
Alog P
4.123
Chi 0
10.8449
Chi 1
6.99885
Chi 2
7.29552
In Ch I
InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h5,10,12-13H,6-9H2,1-4H3
Mol Wt
204.357
Pmi X
78.9399
Cas Id
560-32-7
Energy
59.06
Sc 3 C
12
Sc 3 P
46
Smiles
C1([H])([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@@]2(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])[C@@]13[H])C([H])([H])C([H])=C2C([H])([H])[H]
Zagreb
92
37 Flag
37
Chi 3 C
1.93467
Chi 3 P
6.94812
Chi V 0
10.6378
Chi V 1
6.6715
Chi V 2
6.87095
C Count
15
Kappa 1
10.173
Kappa 2
2.81331
Kappa 3
0.95274
Mol Log P
4.415000000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1
Alog P Mr
65.694
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
KVQOADNSNSUAJT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
54.636
Suppress
0
Tcm Name
甘松
Admet Bbb
1.12
Chi V 3 C
1.83426
Chi V 3 P
6.43498
Es Sum D O
0
Es Sum T N
0
E Adj Equ
209.037
E Adj Mag
339.763
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.12616
Jurs Rncs
3.3519
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
363.255
Jurs Tasa
363.255
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
45.6616
Shadow Xz
43.3971
Shadow Yz
37.4919
Shadow Nu
1.39216
Tcm Name2
Nardostachys jatamansi
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/alpha-patchoulene.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
9.93024
Kappa 2 Am
2.69992
Kappa 3 Am
0.90517
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
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
2.563
Es Sum Dss C
1.732
Es Sum S Ch3
9.996
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-363.255
Jurs Dpsa 3
18.8837
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.67106
Jurs Fnsa 3
-0.05199
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
363.255
Jurs Pnsa 2
-243.765
Jurs Pnsa 3
-18.8837
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
131.954
Jurs Wnsa 2
-88.5488
Jurs Wnsa 3
-6.85963
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
GAN SONG
Level1 Name
5.理气药(22-22)
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
5.78
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.931
Es Sum Sss Nh
0
Es Sum Ssss C
1.163
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.123
Admet Ext Ppb
1.38415
Drug Likeness
0.513
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
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
13
Organic Count
15
Rad Of Gyration
1.61626
Shadow Xyfrac
0.58201
Shadow Xzfrac
0.73583
Shadow Yzfrac
0.66528
Strain Energy
6.98
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
381.505
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.06117
Shadow Ylength
8.65828
Shadow Zlength
6.5087
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1CCC23C1CC(C2(C)C)CC=C3C
Molecular Savol
323.237
Num Atom Classes
14
Num Bridge Bonds
9
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.56357
Admet Solubility
-5.433
Canonical Smiles
CC1CCC23C1CC(C2(C)C)CC=C3C
Herb Alias Names
.alpha.-Patchoulene1H-3a,7-Methanoazulene, 2,3,6,7,8,8a.alpha.-hexahydro-1.beta.,4,9,9-tetramethyl-1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1.alpha.,3a.alpha.,7.alpha.,8a.beta.)-(1R,3aS,7S,8aR)-1,4,9,9-Tetramethyl-2,3,6,7,8,8a-hexahydro-1H-3a,7-methanoazulene1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1R,3aS,7S,8aR)-rel-4,10,11,11-tetramethyltricyclo(5.3.1.01,5)undec-9-ene4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-9-ene1H-3a,7-Methanoazulene, 2,3,6,7,8,8aalpha-hexahydro-1beta,4,9,9-tetramethyl-1H-3a,7-Methanoazulene, 2,3,6,7,8,8a-hexahydro-1,4,9,9-tetramethyl-, (1alpha,3aalpha,7alpha,8abeta)-
Minimized Energy
52.08
Molecular Volume
200.31
Molecular Weight
204.351
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
17
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
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.497
Admet Ext Hepatotoxic
-5.56896
Admet Unknown Alog P98
0
Molecular Surface Area
237.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
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
7.93899
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0167
Admet Ext Ppb Applicability#Mdpvalue
0.999992
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.75577
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.021458
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.938414