ITCMDBv1
IngredientID 29177

Patchulane

C15H26

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Herb: 8Ingredient: 1Target: 8Links: 16
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29177
Core Entity Id
35617
Source Entity Count
1
Preferred Name
Patchulane
Name En
Pubchem Id
29408
Smiles Canonical
CC1CCC23C1CC(C2(C)C)CCC3C
Molecular Formula
C15H26
Molecular Weight
206.3730
Inchikey
MVZZUMCHPFHUOS-UHFFFAOYSA-N
Inchi
InChI=1S/C15H26/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10-13H,5-9H2,1-4H3
Isomeric Smiles
CC1CCC23C1CC(C2(C)C)CCC3C
Cas Id
19078-35-4
Ob Score
16.2069
Mol Logp
4.4949
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
0
Drug Likeness
0.5470
Polar Surface Area
0.0000
Molecular Volume
205.7900
Alogp
4.3730

Names

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

Name
Patchoulane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Patchoulane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Patchoulane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Patchoulane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Patchulane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Patchulane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Patchulane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
patchoulane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
patchulane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
侧柏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
红柴胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG CHAI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CE BAI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Red Thorowax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
19078-35-4
Role
alias
Source
HERB_v2
Preferred
No
Name
19078-35-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-3a,7-Methanoazulene, octahydro-1,4,9,9-tetramethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-3a,7-Methanoazulene, octahydro-1,4,9,9-tetramethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
25491-20-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
25491-20-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undecane
Role
alias
Source
HERB_v2
Preferred
No
Name
4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:167348
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:167348
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10820079
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID10820079
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20858828
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20858828
Role
alias
Source
HERB_v2
Preferred
No
Name
OCTAHYDRO-1,4,9,9-TETRAMETHYL-1H-3A,7-METHANOAZULENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
OCTAHYDRO-1,4,9,9-TETRAMETHYL-1H-3A,7-METHANOAZULENE
Role
alias
Source
HERB_v2
Preferred
No
Name
Patchoulane
Role
alias
Source
HERB_v2
Preferred
No
Name
Patchoulane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Patchulane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Patchulane
Role
alias
Source
HERB_v2
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Patchoulane侧柏叶红柴胡HONG CHAI HUCE BAI YERed Thorowax19078-35-41H-3a,7-Methanoazulene, octahydro-1,4,9,9-tetramethyl-25491-20-74,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undecaneCHEBI:167348DTXCID10820079DTXSID20858828OCTAHYDRO-1,4,9,9-TETRAMETHYL-1H-3A,7-METHANOAZULENE7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
19078-35-4
Herb
HBIN038914HBIN038923
Npass
NPC154858NPC64510
Tcmid
16693
Tcmsp
MOL003786MOL008196MOL010794
Sym Map
SMIT05805SMIT09515
Tcm Id
2017
Pub Chem
29408
Tcmbank
TCMBANKIN033264TCMBANKIN056884TCMBANKIN060569
Itcmdb Generated
ITX-INGREDIENT-A882A684267AITX-INGREDIENT-E302E7416B72ITX-INGREDIENT-FCB7AE705245

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.32323
Jx
2.09617
Jy
2.09617
Bic
0.81303
Cic
0.58365
Phi
1.90799
Sic
0.8506
Log D
4.373
Sc 0
15
Sc 1
17
Sc 2
29
Type
Other ingredients
Alog P
4.373
Chi 0
10.8449
Chi 1
6.99885
Chi 2
7.295527.29553
In Ch I
InChI=1S/C15H26/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h10-13H,5-9H2,1-4H3
Mol Wt
206.373
Pmi X
78.198880.6
Cas Id
19078-35-4
Energy
73.0887.79
Sc 3 C
12
Sc 3 P
46
Smiles
CC1CCC23C1CC(C2(C)C)CCC3C[C@]12([H])C(C([H])([H])[H])(C([H])([H])[H])[C@](C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])([C@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]3([H])C2([H])[H][C@]12([H])[C@]3(C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C1([H])[H])C([H])([H])C([H])([H])[C@]3([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H]
Zagreb
92
37 Flag
37
Chi 3 C
1.93467
Chi 3 P
6.94812
Chi V 0
10.8449
Chi V 1
6.99885
Chi V 2
7.295527.29553
C Count
15
Kappa 1
10.173
Kappa 2
2.81331
Kappa 3
0.95274
Mol Log P
4.494900000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
64.844
Chi 3 Ch
0
Dipole X
-1e-050
Dipole Y
-1e-050
Dipole Z
-0.000010
Iac Mean
0.94743
In Ch Ikey
MVZZUMCHPFHUOS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.2069017716.206902;52.63443916.20752.63452.63443919
Suppress
0
Tcm Name
侧柏叶红柴胡
Admet Bbb
1.198
Chi V 3 C
1.93467
Chi V 3 P
6.94812
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
38.8448
Jurs Rasa
1
Jurs Rncg
0.0922
Jurs Rncs
5.456045.58966
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
356.251367.12
Jurs Tasa
356.251367.12
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
45.475845.8116
Shadow Xz
44.472944.9879
Shadow Yz
35.701338.8042
Shadow Nu
1.318751.33714
Tcm Name2
HONG CHAI HU
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/6642.mol2/TCM_database/7.止血药(25-26)/1.凉血止血药(8-9)/侧柏叶/Structures/patchulane.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
10.173
Kappa 2 Am
2.81331
Kappa 3 Am
0.95274
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
0
Es Sum Dss C
0
Es Sum S Ch3
10.244
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-356.251-367.12
Jurs Dpsa 3
19.079419.877
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.67465
Jurs Fnsa 3
-0.05356-0.05415
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
356.251367.12
Jurs Pnsa 2
-240.343-247.675
Jurs Pnsa 3
-19.0794-19.877
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
126.915134.777
Jurs Wnsa 2
-85.6225-90.9266
Jurs Wnsa 3
-6.79707-7.29723
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
CE BAI YERed Thorowax
Level1 Name
7.止血药(25-26)
Level2 Name
1.凉血止血药(8-9)
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
7.614
Es Sum Ss Nh2
0
Es Sum Sss Ch
4.103
Es Sum Sss Nh
0
Es Sum Ssss C
1.37
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.373
Admet Ext Ppb
-0.778081
Drug Likeness
0.547
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
0
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
26
Num Ring Bonds
13
Organic Count
15
Rad Of Gyration
1.608171.62878
Shadow Xyfrac
0.619650.66237
Shadow Xzfrac
0.657980.69118
Shadow Yzfrac
0.690220.69729
Strain Energy
16.5123.45
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
206.203
Molecular Sasa
385.809
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.32919.44107
Shadow Ylength
7.413657.77331
Shadow Zlength
6.976877.15907
Level1 Name En
hemostatic medicinal
Level2 Name En
blood-cooling hemostatic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1CCC23C1CC(C2(C)C)CCC3C
Molecular Savol
324.538
Molecule Weight
206.41
Num Atom Classes
14
Num Bridge Bonds
9
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.63436
Admet Solubility
-5.652
Canonical Smiles
CC1CCC23C1CC(C2(C)C)CCC3C
Herb Alias Names
19078-35-41H-3a,7-Methanoazulene, octahydro-1,4,9,9-tetramethyl-4,10,11,11-Tetramethyltricyclo[5.3.1.01,5]undecane25491-20-7OCTAHYDRO-1,4,9,9-TETRAMETHYL-1H-3A,7-METHANOAZULENEPatchulaneDTXCID10820079DTXSID20858828CHEBI:167348
Minimized Energy
49.6371.28
Molecular Volume
205.79206.82
Molecular Weight
206.367206.37
Num Macro Chains
0
Molecular Formula
C15H26
Molecular Formula
C15H26
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
-4.832
Admet Ext Hepatotoxic
-5.58261
Admet Unknown Alog P98
0
Molecular Surface Area
240.92
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
6.7965
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2521
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
5.38567
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013709
Admet Ext Hepatotoxic Applicability#Mdpvalue
1