ITCMDBv1
IngredientID 6308

Cyperene

C15H24

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 9Links: 21
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6308
Core Entity Id
10192
Source Entity Count
1
Preferred Name
Cyperene
Name En
Pubchem Id
12308843
Smiles Canonical
CC1=C2C[C@@H]3CC[C@@H](C)[C@@]2(CC1)C3(C)C
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
RTBLDXVIGWSICW-JMSVASOKSA-N
Inchi
InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3
Isomeric Smiles
CC1CCC2CC3=C(CCC13C2(C)C)C
Cas Id
2387-78-2
Ob Score
51.1046
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
202.0200
Alogp
4.3180

Names

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

Name
Cyperene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
4-patchoulene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-patchoulene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-patchoulene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyperene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cyperene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cyperene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cyperene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Α-Cyperene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
香附
Role
TCM_name
Source
TCMBank
Preferred
No
Name
香附;三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIANG FU;SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nutgrass;Sanchi Galingale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
XIANH FU
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-cyperene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-cyperene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4,9,9-tetramethyl-2,4,5,6,7,8-hexahydro-3h-3a,7-methanoazulene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,9,9-tetramethyl-2,4,5,6,7,8-hexahydro-3h-3a,7-methanoazulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2387-78-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2387-78-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
2387-78-2
Role
alias
Source
TCMBank
Preferred
No
Name
2387-78-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, (3aR-(3aalpha,4beta,7alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, (3aR-(3aalpha,4beta,7alpha))-
Role
alias
Source
SymMap_v2
Preferred
No
Name
3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, (3aR-(3aalpha,4beta,7alpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, [3aR-(3a.alpha.,4.beta.,7.alpha.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
3H-3a.beta.,7-Methanoazulene, 2,4,5,6,7.alpha.,8-hexahydro-1,4.alpha.,9,9-tetramethyl-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3H-3a.beta.,7-Methanoazulene, 2,4,5,6,7.alpha.,8-hexahydro-1,4.alpha.,9,9-tetramethyl-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
4,10,11,11-tetramethyltricyclo(5.3.1.01,5)undec-4-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,10,11,11-tetramethyltricyclo(5.3.1.01,5)undec-4-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopatchoulene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Isopatchoulene
Role
alias
Source
itcmdb_public
Preferred
No
Name
92724-70-4
Role
alias
Source
HERB_v2
Preferred
No
Name
92724-70-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyperene
Role
alias
Source
SymMap_v2
Preferred
No
Name
Cyperene
Role
alias
Source
TCMBank
Preferred
No
Name
Cyperene I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyperene I
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501037156
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501037156
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0103450002
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0103450002
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPR0103450002
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0103450002
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 241249
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 241249
Role
alias
Source
HERB_v2
Preferred
No
Name
a-Cyperene
Role
alias
Source
itcmdb_public
Preferred
No
Name
a-Cyperene
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.

4-patchouleneΑ-Cyperene香附香附;三七XIANG FU;SAN QINutgrass;Sanchi GalingaleXIANH FU(-)-cyperene(1R,7R,10R)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-ene1,4,9,9-tetramethyl-2,4,5,6,7,8-hexahydro-3h-3a,7-methanoazulene2387-78-23H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, (3aR-(3aalpha,4beta,7alpha))-3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, [3aR-(3a.alpha.,4.beta.,7.alpha.)]-3H-3a.beta.,7-Methanoazulene, 2,4,5,6,7.alpha.,8-hexahydro-1,4.alpha.,9,9-tetramethyl-, (-)-4,10,11,11-tetramethyltricyclo(5.3.1.01,5)undec-4-ene4-Isopatchoulene92724-70-4Cyperene IDTXSID501037156LMPR0103450002NSC 241249a-Cyperene5.理气药(22-22)qi-regulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
2387-78-2
Herb
HBIN010808HBIN022494
Npass
NPC138306NPC284927
Tcmid
4576
Tcmsp
MOL000175MOL001083MOL005736
Sym Map
SMIT00020
Tcm Id
1664252177754
Pub Chem
1230884399856
Tcmbank
TCMBANKIN008689TCMBANKIN020880TCMBANKIN041320TCMBANKIN052653
Etcm Ingredient
Cypereneα-cyperene
Itcmdb Generated
ITX-INGREDIENT-3B178851CF78ITX-INGREDIENT-90A2F950C6F6ITX-INGREDIENT-D0BAA88B20A0

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.32323
Jx
2.19728
Jy
2.19728
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
6.99885
Chi 2
7.29553
In Ch I
InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3InChI=1S/C15H24/c1-10-7-8-15-11(2)5-6-12(9-13(10)15)14(15,3)4/h11-12H,5-9H2,1-4H3/t11-,12-,15+/m1/s1
Mol Wt
204.357
Pmi X
78.94879.9913
Cas Id
2387-78-2
Energy
44.1558.37
Sc 3 C
12
Sc 3 P
46
Smiles
C1([H])([H])C([H])([H])C(C([H])([H])[H])=C2[C@@]13C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C2([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H]C1([H])([H])C([H])([H])C(C([H])([H])[H])=C2[C@]13C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[H])C2([H])[H]CC1CCC2CC3=C(CCC13C2(C)C)C
Zagreb
92
37 Flag
37
Chi 3 C
1.93467
Chi 3 P
6.94812
Chi V 0
10.6902
Chi V 1
6.6901
Chi V 2
6.83136
C Count
15
Kappa 1
10.173
Kappa 2
2.81331
Kappa 3
0.95274
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
Dipole Y
-0.00001-1e-05
Dipole Z
-1e-050
Iac Mean
0.96123
In Ch Ikey
RTBLDXVIGWSICW-JMSVASOKSA-NRTBLDXVIGWSICW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
51.1046007851.10460151.105
Suppress
0
Tcm Name
香附香附;三七
Admet Bbb
1.18
Chi V 3 C
1.80565
Chi V 3 P
6.35835
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
0.11366
Jurs Rncs
0.164710.41177
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
359.391359.874
Jurs Tasa
359.391359.874
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
45.758546.0835
Shadow Xz
42.0144.6929
Shadow Yz
37.454838.7819
Shadow Nu
1.27211.27837
Tcm Name2
XIANG FU;SAN QI
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/1869.mol2/TCM_database/5.理气药(22-22)/香附/structure/cyperene.mol2
Reference
2, 6
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
0
Es Sum Dss C
3.64
Es Sum S Ch3
10.021
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-359.391-359.874
Jurs Dpsa 3
17.109217.1303
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.64585
Jurs Fnsa 3
-0.04761
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
359.391359.874
Jurs Pnsa 2
-232.11-232.422
Jurs Pnsa 3
-17.1092-17.1303
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
129.162129.509
Jurs Wnsa 2
-83.4183-83.6427
Jurs Wnsa 3
-6.14888-6.16476
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Nutgrass;Sanchi GalingaleXIANH FU
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
7.231
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.914
Es Sum Sss Nh
0
Es Sum Ssss C
1.192
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.317
Admet Ext Ppb
1.00246
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
1.592261.62506
Shadow Xyfrac
0.60940.63244
Shadow Xzfrac
0.629090.7409
Shadow Yzfrac
0.634550.6804
Strain Energy
4.15.32
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
8.759889.23947
Shadow Ylength
7.886318.57166
Shadow Zlength
6.886127.22749
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1CCC2CC3=C(CCC13C2(C)C)CC[C@@H]1CC[C@@H]2CC3=C(CC[C@]13C2(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
-1.29421
Admet Solubility
-5.603
Canonical Smiles
CC1CCC2CC3=C(CCC13C2(C)C)C
Herb Alias Names
Cyperene3H-3a,7-Methanoazulene, 2,4,5,6,7,8-hexahydro-1,4,9,9-tetramethyl-, [3aR-(3a.alpha.,4.beta.,7.alpha.)]-3H-3a.beta.,7-Methanoazulene, 2,4,5,6,7.alpha.,8-hexahydro-1,4.alpha.,9,9-tetramethyl-, (-)-92724-70-4a-CypereneCyperene I4-Isopatchoulene1,4,9,9-tetramethyl-2,4,5,6,7,8-hexahydro-3h-3a,7-methanoazuleneCyperene, (-)-
Minimized Energy
40.0553.05
Molecular Weight
204.190
Molecular Volume
202.02204.08
Molecular Weight
204.35204.351204.39
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
-4.289
Admet Ext Hepatotoxic
-1.91013
Admet Unknown Alog P98
0
Molecular Surface Area
239.7
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
8.33421
Fda Maximum Daily Dose (Fdamdd)
0.4590.773
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7429
Admet Ext Ppb Applicability#Mdpvalue
0.999895
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.5586
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000557
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.677777
Quantitative Estimate Of Drug Likeness（Qed）
0.507