ITCMDBv1
IngredientID 9573

Copaene

C15H24

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

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
9573
Core Entity Id
13808
Source Entity Count
1
Preferred Name
Copaene
Name En
Pubchem Id
12303902
Smiles Canonical
CC1=CC[C@@H]2[C@H]3[C@H](C(C)C)CC[C@]2(C)[C@@H]13
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
VLXDPFLIRFYIME-BTFPBAQTSA-N
Inchi
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1
Isomeric Smiles
CC1=CC[C@H]2[C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C
Cas Id
Ob Score
29.4734
Mol Logp
4.2709
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
1
Drug Likeness
0.5590
Polar Surface Area
0.0000
Molecular Volume
200.3100
Alogp
4.1680

Names

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

Name
A-Copaene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
A-Copaene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
A-copaene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
A-copaene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Copaene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Copaene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Copaene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Copaene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
a-copaene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
α-copaene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AI YE
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Eugenia caryopyhllata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-alpha-Copaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-alpha-Copaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-copaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-copaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
0V56HXQ8N5
Role
alias
Source
itcmdb_public
Preferred
No
Name
0V56HXQ8N5
Role
alias
Source
HERB_v2
Preferred
No
Name
3856-25-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3856-25-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aglaiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aglaiene
Role
alias
Source
HERB_v2
Preferred
No
Name
COPAENE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
COPAENE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
COPAENE, .ALPHA.-
Role
alias
Source
HERB_v2
Preferred
No
Name
COPAENE, .ALPHA.-
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 223-364-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 223-364-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pricklyash peel
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-0V56HXQ8N5
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-0V56HXQ8N5
Role
alias
Source
itcmdb_public
Preferred
No
Name
花椒
Role
alias
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
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
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

A-Copaeneα-copaene丁香生姜艾叶SHENG JIANGZanthoxylum bungeanumAI YEEugenia caryopyhllataFresh Common Ginger(-)-alpha-Copaene(-)-copaene0V56HXQ8N53856-25-5AglaieneCOPAENE [MI]COPAENE, .ALPHA.-EINECS 223-364-4Pricklyash peelUNII-0V56HXQ8N5花椒17.温里药(11-13)7.止血药(25-26)hemostatic medicinalinterior-warming medicinal4.温经止血药(3-3)meridian-warming hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
3856-25-5
Herb
HBIN014591HBIN017477HBIN021422
Npass
NPC210831NPC286774
Tcmid
243252870433536341974029
Tcmsp
MOL001176MOL001600MOL002502MOL007510MOL008257
Sym Map
SMIT00115SMIT00447SMIT22122
Tcm Id
55086940
Pub Chem
12303902197252524502170678558
Tcmbank
TCMBANKIN009989TCMBANKIN015117TCMBANKIN037157TCMBANKIN037446TCMBANKIN057739
Etcm Ingredient
(+)-α-copaene(+)-β-copaene(-)-β-copaeneα-copaene
Itcmdb Generated
ITX-INGREDIENT-05EDDB305B44ITX-INGREDIENT-37B71DC11DFAITX-INGREDIENT-7E94F7005EBFITX-INGREDIENT-B432B1FE3C81ITX-INGREDIENT-BE0F00DFD878ITX-INGREDIENT-C8652B9B3BD7ITX-INGREDIENT-DC660F27C08FITX-INGREDIENT-F5C30BAC2479

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.64022
Jx
1.94774
Jy
1.94774
Bic
0.87297
Cic
0.26666
Phi
1.91858
Sic
0.93174
Log D
4.168
Sc 0
15
Sc 1
17
Sc 2
28
Type
Other ingredients
Alog P
4.168
Chi 0
10.7925
Chi 1
7.05436
Chi 2
7.21662
In Ch I
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1
Mol Wt
204.357
Pmi X
65.854473.6004
Energy
46.146.9
Sc 3 C
10
Sc 3 P
43
Smiles
C([H])([H])([H])C1=C([H])C([H])([H])[C@]2([H])[C@]3([H])[C@@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C([H])(C([H])([H])[H])C([H])([H])[H]CC1=CCC2C3C1C2(CCC3C(C)C)C[C@@]12(C([H])([H])[H])[C@]([H])(C(C([H])([H])[H])=C([H])C3([H])[H])[C@@]([H])([C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H])[C@@]23[H]
Zagreb
90
37 Flag
37
Chi 3 C
1.72307
Chi 3 P
6.40093
Chi V 0
10.5854
Chi V 1
6.72103
Chi V 2
6.79772
C Count
15
Kappa 1
10.173
Kappa 2
3.01785
Kappa 3
1.09031
Mol Log P
4.270900000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
65.767
Chi 3 Ch
0
Dipole X
0
Dipole Y
-0.00001-1e-05
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
VLXDPFLIRFYIME-BTFPBAQTSA-N
Is Chiral
0
Ob Score
29.4733838429.47338384;22.15848174
Suppress
0
Tcm Name
丁香生姜艾叶
Admet Bbb
1.134
Chi V 3 C
1.64114
Chi V 3 P
5.95845.95841
Es Sum D O
0
Es Sum T N
0
E Adj Equ
204.986
E Adj Mag
325.212
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.12463
Jurs Rncs
3.281233.40164
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
379.438384.027
Jurs Tasa
379.438384.027
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
52.443452.6912
Shadow Xz
43.259543.4707
Shadow Yz
33.841934.2485
Shadow Nu
1.461371.51176
Tcm Name2
SHENG JIANGZanthoxylum bungeanum
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/17.温里药(11-13)/丁香/structure/3D/Copaene.mol2/TCM_database/2007_3d_all/04029.mol2/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/艾叶/structure/copaene.mol2
Reference
2, 658, 660
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
2.89809
Kappa 3 Am
1.0367
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
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
2.524
Es Sum Dss C
1.718
Es Sum S Ch3
9.806
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-379.438-384.027
Jurs Dpsa 3
19.734219.8875
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.68143
Jurs Fnsa 3
-0.05179-0.05201
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
379.438384.027
Jurs Pnsa 2
-258.56-261.687
Jurs Pnsa 3
-19.7342-19.8875
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
143.973147.476
Jurs Wnsa 2
-100.495-98.1075
Jurs Wnsa 3
-7.48791-7.63732
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
AI YEEugenia caryopyhllataFresh Common Ginger
Level1 Name
17.温里药(11-13)7.止血药(25-26)
Level2 Name
4.温经止血药(3-3)
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
4.373
Es Sum Ss Nh2
0
Es Sum Sss Ch
4.957
Es Sum Sss Nh
0
Es Sum Ssss C
0.703
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.169
Admet Ext Ppb
2.41402
Drug Likeness
0.559
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
12
Organic Count
15
Rad Of Gyration
1.749131.86727
Shadow Xyfrac
0.654080.68102
Shadow Xzfrac
0.596760.63714
Shadow Yzfrac
0.638090.64688
Strain Energy
4.434.93
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
383.75
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.46849.98528
Shadow Ylength
7.659017.74843
Shadow Zlength
6.83286.92461
Level1 Name En
hemostatic medicinalinterior-warming medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC[C@H]2[C@H]3[C@@H]1[C@@]2(CC[C@H]3C(C)C)C
Molecular Savol
325.333
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
12
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.857659
Admet Solubility
-5.318
Canonical Smiles
CC1=CCC2C3C1C2(CCC3C(C)C)C
Herb Alias Names
CopaeneAglaiene3856-25-5(-)-copaeneUNII-0V56HXQ8N5(-)-alpha-Copaene0V56HXQ8N5COPAENE [MI]EINECS 223-364-4COPAENE, .ALPHA.-
Minimized Energy
41.1742.47
Molecular Weight
204.190206.200
Molecular Volume
200.31202.71
Molecular Weight
204.35 g/mol204.351
Num Macro Chains
0
Molecular Formula
C15H24C15H26
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
1
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
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
4
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.907
Admet Ext Hepatotoxic
-4.86958
Admet Unknown Alog P98
0
Molecular Surface Area
231.36
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
8.23961
Fda Maximum Daily Dose (Fdamdd)
0.0220.0450.0580.262
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.7191
Admet Ext Ppb Applicability#Mdpvalue
0.999941
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
7.6923
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.036777
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.948407
Quantitative Estimate Of Drug Likeness（Qed）
0.5400.559