Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12493
- Core Entity Id
- 17055
- Source Entity Count
- 1
- Preferred Name
- Patchoulene
- Name En
- Pubchem Id
- 12313993
- Smiles Canonical
- C[C@H]1CCC2=C1C[C@H]1CC[C@]2(C)C1(C)C
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- CSKINCSXMLCMAR-RWSFTLGLSA-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/t10-,11+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1CCC2=C1C[C@@H]3CC[C@@]2(C3(C)C)C
- Cas Id
- 2552-44-5
- 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
- 200.6500
- Alogp
- 4.3180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-patchouiene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-patchouiene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Patchoulene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Patchoulene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Β-Patchoulene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
α-Patchoulene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
γ-patchoulene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
广藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白朮; 鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Atractylodes macrocephala Koidz.; Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Cablin Potchouli
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
TCMBank
Preferred
No
Name
(1R,5R,8S)-1,5,11,11-tetramethyltricyclo(6.2.1.02,6)undec-2(6)-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5R,8S)-1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,5S,8R)-1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5S,8R)-1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4R,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
(1S,4R,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
1405-16-9
Role
alias
Source
HERB_v2
Preferred
No
Name
1405-16-9
Role
alias
Source
itcmdb_public
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
TCMBank
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
TCMBank
Preferred
No
Name
1H-3a,7-Methanoazulene, 2,3,6,7,8,8a.alpha.-hexahydro-1.beta.,4,9,9-tetramethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
514-51-2
Role
alias
Source
HERB_v2
Preferred
No
Name
514-51-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1LAVYC
Role
alias
Source
TCMBank
Preferred
No
Name
CS-0899903
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0899903
Role
alias
Source
HERB_v2
Preferred
No
Name
CSKINCSXMLCMAR-RWSFTLGLSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CSKINCSXMLCMAR-RWSFTLGLSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-61624
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-61624
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID7052153
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID7052153
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12378
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12378
Role
alias
Source
HERB_v2
Preferred
No
Name
KVQOADNSNSUAJT-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Patchoulene
Role
alias
Source
TCMBank
Preferred
No
Name
Patschulen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Patschulen
Role
alias
Source
HERB_v2
Preferred
No
Name
[1S-(1alpha,4alpha,7alpha)]-1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
[1S-(1alpha,4alpha,7alpha)]-1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-patchoulene
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Beta-patchouieneΒ-Patchouleneα-Patchouleneγ-patchoulene广藿香白朮; 鱼腥草GUANG HUO XIANGAtractylodes macrocephala Koidz.; Houttuynia cordataCablin Potchouli(1R,3aS,7S,8aR)-1,4,9,9-Tetramethyl-2,3,6,7,8,8a-hexahydro-1H-3a,7-methanoazulene(1R,5R,8S)-1,5,11,11-tetramethyltricyclo(6.2.1.02,6)undec-2(6)-ene(1R,5R,8S)-1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-ene(1R,5S,8R)-1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-ene(1S,4R,7R)-1,4,9,9-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-4,7-methanoazulene1405-16-91H-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-514-51-2AC1LAVYCCS-0899903CSKINCSXMLCMAR-RWSFTLGLSA-NDA-61624DTXSID7052153HY-N12378KVQOADNSNSUAJT-UHFFFAOYSA-NPatschulen[1S-(1alpha,4alpha,7alpha)]-1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-4,7-methanoazulenealpha-patchoulene13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
2552-44-5
Herb
HBIN018222HBIN038915
Npass
NPC116452NPC167931
Tcmid
3050838013
Tcmsp
MOL000194MOL003568MOL004293
Sym Map
SMIT02842
Tcm Id
2016
Pub Chem
1231399391746471
Tcmbank
TCMBANKIN004573TCMBANKIN044214TCMBANKIN051797TCMBANKIN060566
Etcm Ingredient
Patchouleneα-patchouleneγ-patchoulene
Itcmdb Generated
ITX-INGREDIENT-7E2F4B33A176ITX-INGREDIENT-81E0E1FA57BAITX-INGREDIENT-CBB96BE2558BITX-INGREDIENT-D1775B9E2626
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32323
Jx
2.13312
Jy
2.13312
Bic
0.79695
Cic
0.58365
Phi
1.78739
Sic
0.8506
Log D
4.318
Sc 0
15
Sc 1
17
Sc 2
29
Type
Other ingredients
Alog P
4.318
Chi 0
10.8449
Chi 1
6.96616
Chi 2
7.43543
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/t10-,11+,15+/m1/s1InChI=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/t10-,11+,15-/m0/s1
Mol Wt
204.357
Pmi X
63.3997
Energy
33.84
Sc 3 C
12
Sc 3 P
44
Smiles
C([H])([H])([H])[C@]1([H])C(C([H])([H])[C@]2([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])=C3C([H])([H])C1([H])[H]CC1CCC2=C1CC3CCC2(C3(C)C)C
Zagreb
92
37 Flag
37
Chi 3 C
2.08862
Chi 3 P
7.06051
Chi V 0
10.6902
Chi V 1
6.6901
Chi V 2
6.93703
C Count
15
Kappa 1
10.173
Kappa 2
2.81331
Kappa 3
1.04132
Mol Log P
4.559100000000003
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
65.427
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
-0.00001
Dipole Z
-0.00001
Iac Mean
0.96123
In Ch Ikey
CSKINCSXMLCMAR-RWSFTLGLSA-NCSKINCSXMLCMAR-ZETOZRRWSA-N
Is Chiral
0
Ob Score
50.68856550.6885654151.70951.7094597151.7094654.6348808154.6361388454.636139
Suppress
0
Tcm Name
广藿香白朮; 鱼腥草
Admet Bbb
1.18
Chi V 3 C
1.9332
Chi V 3 P
6.37774
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
0.10504
Jurs Rncs
0.12685
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
361.806
Jurs Tasa
361.806
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
50.6664
Shadow Xz
40.7268
Shadow Yz
34.41
Shadow Nu
1.38606
Tcm Name2
GUANG HUO XIANG
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/白朮/structure/patchoulene.mol2; /TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/patchoulene.mol2/TCM_database/2007_3d_all/16706.mol2
Reference
2, 1521
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
0.98984
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
3.757
Es Sum S Ch3
10.053
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-361.806
Jurs Dpsa 3
17.5894
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.64001
Jurs Fnsa 3
-0.04862
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
361.806
Jurs Pnsa 2
-231.559
Jurs Pnsa 3
-17.5894
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
130.904
Jurs Wnsa 2
-83.7793
Jurs Wnsa 3
-6.36394
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Atractylodes macrocephala Koidz.; Houttuynia cordataCablin Potchouli
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
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
7.199
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.872
Es Sum Sss Nh
0
Es Sum Ssss C
1.116
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.317
Admet Ext Ppb
1.56954
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
13
Organic Count
15
Rad Of Gyration
1.7771
Shadow Xyfrac
0.68
Shadow Xzfrac
0.5654
Shadow Yzfrac
0.64011
Strain Energy
3.14
Es Count Ss Ch2
5
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
383.661
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.99197
Shadow Ylength
7.45692
Shadow Zlength
7.20888
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
C[C@@H]1CCC2=C1C[C@@H]3CC[C@@]2(C3(C)C)CC[C@H]1CCC2=C1C[C@H]3CC[C@@]2(C3(C)C)C
Molecular Savol
324.221
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
9
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.897191
Admet Solubility
-5.599
Canonical Smiles
CC1CCC2=C1CC3CCC2(C3(C)C)C
Herb Alias Names
514-51-2[1S-(1alpha,4alpha,7alpha)]-1,2,3,4,5,6,7,8-octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene(1R,5S,8R)-1,5,11,11-tetramethyltricyclo[6.2.1.02,6]undec-2(6)-enePatschulenDTXSID7052153CSKINCSXMLCMAR-RWSFTLGLSA-NHY-N12378(1S,4R,7R)-1,4,9,9-Tetramethyl-1,2,3,4,5,6,7,8-octahydro-4,7-methanoazuleneDA-61624CS-0899903
Minimized Energy
30.7
Molecular Weight
204.190
Molecular Volume
200.65
Molecular Weight
204.35204.351
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C15H24
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
-4.264
Admet Ext Hepatotoxic
-2.43107
Admet Unknown Alog P98
0
Molecular Surface Area
240.83
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
8.07957
Fda Maximum Daily Dose (Fdamdd)
0.4280.5040.860
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7429
Admet Ext Ppb Applicability#Mdpvalue
0.999979
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.53091
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000557
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.690678
Quantitative Estimate Of Drug Likeness（Qed）
0.5070.513