ITCMDBv1
IngredientID 12494

Beta-patchoulene

C15H24

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Herb: 12Ingredient: 1Target: 8Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12494
Core Entity Id
17056
Source Entity Count
1
Preferred Name
Beta-patchoulene
Name En
Pubchem Id
101731
Smiles Canonical
C[C@H]1CCC2=C1C[C@@]13[C@@H](CC[C@@]21C)C3(C)C
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
CSKINCSXMLCMAR-UHFFFAOYSA-N
Inchi
InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3
Isomeric Smiles
CC1CCC2=C1CC3CCC2(C3(C)C)C
Cas Id
514-51-2
Ob Score
50.6886
Mol Logp
4.5591
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
0
Drug Likeness
0.5070
Polar Surface Area
0.0000
Molecular Volume
212.3100
Alogp
3.9480

Names

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

Name
Beta-Patchoulene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-patchoulene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-patchoulene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-patchoulene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
beta-patchoulene
Role
preferred
Source
ETCM_v2
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
(1S,4S,7R)-1,4,9,9-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-4,7-methanoazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4S,7R)-1,4,9,9-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-4,7-methanoazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Patchoulene
Role
alias
Source
HERB_v2
Preferred
No
Name
.beta.-Patchoulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5,11,11-tetramethyltricyclo[6.2.1.0^{2,6}]undec-2(6)-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, (1S,4R,7R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, (1S,4R,7R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, [1S-(1.alpha.,4.alpha.,7.alpha.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, [1S-(1.alpha.,4.alpha.,7.alpha.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 208-182-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 208-182-5
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(1S,4S,7R)-1,4,9,9-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-4,7-methanoazulene.beta.-Patchoulene1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-ene1,5,11,11-tetramethyltricyclo[6.2.1.0^{2,6}]undec-2(6)-ene4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, (1S,4R,7R)-4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, [1S-(1.alpha.,4.alpha.,7.alpha.)]-EINECS 208-182-55.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
514-51-2
Herb
HBIN018223
Npass
NPC184831
Tcmid
16695
Tcmsp
MOL002573MOL012883
Sym Map
SMIT00509SMIT13609
Tcm Id
6264
Pub Chem
101731
Tcmbank
TCMBANKIN021695
Etcm Ingredient
beta-patchoulene
Itcmdb Generated
ITX-INGREDIENT-AC8ECBCFBFACITX-INGREDIENT-C421BB9708B2

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.45281
Jx
1.86833
Jy
1.86833
Bic
0.7989
Cic
0.54718
Phi
1.4033
Sic
0.8632
Log D
3.948
Sc 0
16
Sc 1
19
Sc 2
35
Type
Other ingredients
Alog P
3.948
Chi 0
11.3449
Chi 1
7.45014
Chi 2
8.23087
In Ch I
InChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3
Mol Wt
204.357
Pmi X
65.9901
Cas Id
514-51-2
Energy
127.66
Sc 3 C
16
Sc 3 P
57
Smiles
[C@]1([H])(C([H])([H])[H])C(C([H])([H])[C@@]2([C@@]([H])(C([H])([H])C3([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@@]34C([H])([H])[H])=C4C([H])([H])C1([H])[H]
Zagreb
108
37 Flag
37
Chi 3 C
2.41103
Chi 3 P
7.91641
Chi V 0
11.1902
Chi V 1
7.17408
Chi V 2
7.7367
C Count
16
Kappa 1
9.97229
Kappa 2
2.4
Kappa 3
0.78424
Mol Log P
4.559100000000003
N Count
0
O Count
0
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1
Alog P Mr
68.048
Chi 3 Ch
0.14433
Dipole X
0
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.97095
In Ch Ikey
CSKINCSXMLCMAR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
50.6885654150.689
Suppress
0
Tcm Name
甘松
Admet Bbb
1.066
Chi V 3 C
2.2556
Chi V 3 P
7.25094
Es Sum D O
0
Es Sum T N
0
E Adj Equ
256.155
E Adj Mag
429.05
Hba Count
0
Hbd Count
0
Iac Total
38.838
Jurs Rasa
1
Jurs Rncg
0.10439
Jurs Rncs
0.1765
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
384.51
Jurs Tasa
384.51
Jurs Tpsa
0
Num Atoms
16
Num Bonds
19
Num Rings
4
Shadow Xy
53.1914
Shadow Xz
42.9822
Shadow Yz
33.3988
Shadow Nu
1.71517
Tcm Name2
Nardostachys jatamansi
V Adj Equ
155.115
V Adj Mag
199.421
Mol2 Path
/TCM_database/5.理气药(22-22)/甘松/Nardostachys jatamansi/Structure/beta-patchoulene.mol2
Chi V 3 Ch
0.14433
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
9.73779
Kappa 2 Am
2.30574
Kappa 3 Am
0.74707
Num Hdonors
0
Num Chains
4
Num Rings3
1
Num Rings4
0
Num Rings5
3
Num Rings6
0
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
0
Es Sum Dss C
3.825
Es Sum S Ch3
10.166
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-384.51
Jurs Dpsa 3
18.3008
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.64093
Jurs Fnsa 3
-0.0476
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
384.51
Jurs Pnsa 2
-246.44
Jurs Pnsa 3
-18.3008
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
147.848
Jurs Wnsa 2
-94.7587
Jurs Wnsa 3
-7.03686
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
7.345
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.95
Es Sum Sss Nh
0
Es Sum Ssss C
1.962
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
3.948
Admet Ext Ppb
2.79332
Drug Likeness
0.507
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
0
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
24
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
1.97033
Shadow Xyfrac
0.68728
Shadow Xzfrac
0.72156
Shadow Yzfrac
0.74017
Strain Energy
6.99
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
216.188
Molecular Sasa
372.703
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.1079
Shadow Ylength
7.6568
Shadow Zlength
5.89319
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1CCC2=C1CC3CCC2(C3(C)C)C
Molecular Savol
314.956
Molecule Weight
204.39
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.1116
Admet Solubility
-5.607
Canonical Smiles
CC1CCC2=C1CC3CCC2(C3(C)C)C
Herb Alias Names
.beta.-PatchouleneEINECS 208-182-54,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, [1S-(1.alpha.,4.alpha.,7.alpha.)]-4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-, (1S,4R,7R)-1,5,11,11-tetramethyltricyclo[6.2.1.0^{2,6}]undec-2(6)-ene4,7-Methanoazulene, 1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-(1S,4S,7R)-1,4,9,9-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-4,7-methanoazulene1,5,11,11-tetramethyltricyclo(6.2.1.02,6)undec-2(6)-ene1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-ene
Minimized Energy
120.67
Molecular Weight
216.190
Molecular Volume
212.31
Molecular Weight
216.362
Num Macro Chains
0
Molecular Formula
C16H24
Molecular Formula
C16H24
Molecular Formula
C15H24
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
16
Num Explicit Bonds
19
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
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.467
Admet Ext Hepatotoxic
-2.90662
Admet Unknown Alog P98
0
Molecular Surface Area
242.71
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
8.00644
Fda Maximum Daily Dose (Fdamdd)
0.871
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8485
Admet Ext Ppb Applicability#Mdpvalue
0.999987
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.53838
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000435
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.687217
Quantitative Estimate Of Drug Likeness（Qed）
0.521