ITCMDBv1
IngredientID 2495

Beta-chamigrene

C10H12O

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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
2495
Core Entity Id
5961
Source Entity Count
1
Preferred Name
Beta-chamigrene
Name En
Pubchem Id
12302844
Smiles Canonical
C=C1CCCC(C)(C)[C@@]12CC=C(C)CC2
Molecular Formula
C10H12O
Molecular Weight
148.2050
Inchikey
HEPHYCJJLAUKSB-SECBINFHSA-N
Inchi
InChI=1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/t9-/m1/s1
Isomeric Smiles
CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)C
Cas Id
18431-82-8
Ob Score
31.9910
Mol Logp
2.0641
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
0
Drug Likeness
0.4940
Polar Surface Area
0.0000
Molecular Volume
205.7900
Alogp
4.7070

Names

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

Name
(2R)-2-Methyl-3-Phenylpropanal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-Methyl-3-Phenylpropanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-methyl-3-phenylpropanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-methyl-3-phenylpropanal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r)-2-methyl-3-phenylpropanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-2-methyl-3-phenylpropanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-Chamigrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-chamigrene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-chamigrene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Chamigrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-chamigrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-beta-Chamigrene
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-beta-Chamigrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-chamigrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-chamigrene
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-methyl-3-phenyl-propanal
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-methyl-3-phenyl-propionaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
(6R)-3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(6R)-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R)-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-methyl-3-phenylpropanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-methyl-3-phenylpropanal
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-beta-chamigrene
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-beta-chamigrene
Role
alias
Source
itcmdb_public
Preferred
No
Name
18431-82-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
18431-82-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10359
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10359
Role
alias
Source
HERB_v2
Preferred
No
Name
Chamigren
Role
alias
Source
HERB_v2
Preferred
No
Name
Chamigren
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEPHYCJJLAUKSB-SECBINFHSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEPHYCJJLAUKSB-SECBINFHSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3484487
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3484487
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC01589915
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
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(-)-β-chamigrene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Β-Chamigrene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
β-Chamigrene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
当归;苍术
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DANG GUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DANG GUI;CANG ZHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese AngeIica;Swordlike Atractylodes
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Chinese Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
五味子(北五味子)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Chinese MagnoIiavine
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R)-2-Methyl-3-Phenylpropanal当归Angelica sinensis(-)-beta-Chamigrene(-)-chamigrene(2R)-2-methyl-3-phenyl-propanal(2R)-2-methyl-3-phenyl-propionaldehyde(6R)-3,7,7-trimethyl-11-methylidenespiro[5.5]undec-2-ene(6R)-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-ene(R)-2-methyl-3-phenylpropanal(R)-beta-chamigrene18431-82-8CHEBI:10359ChamigrenHEPHYCJJLAUKSB-SECBINFHSA-NSCHEMBL3484487ZINC0158991513.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal(-)-β-chamigreneΒ-Chamigrene五味子当归;苍术DANG GUIDANG GUI;CANG ZHUWU WEI ZIChinese AngeIica;Swordlike AtractylodesChinese AngelicaChinese Magnoliavine五味子(北五味子)Chinese MagnoIiavine

Cross References

Trusted external identifiers retained for this final record.

Cas
18431-82-8
Herb
HBIN006379HBIN018019
Npass
NPC154816NPC44864
Tcmid
27358307613466
Tcmsp
MOL000162MOL005975
Sym Map
SMIT02819SMIT07658SMIT14625SMIT19131
Tcm Id
6309
Pub Chem
12302844154965829073442353
Tcmbank
TCMBANKIN027570TCMBANKIN027632TCMBANKIN020139TCMBANKIN047881TCMBANKIN055395TCMBANKIN051215TCMBANKIN059999
Etcm Ingredient
(2R)-2-methyl-3-phenylpropanalbeta-Chamigrene(-)-β-chamigreneα-Chamigrene
Itcmdb Generated
ITX-INGREDIENT-004062A84EF3ITX-INGREDIENT-46E132538B8BITX-INGREDIENT-E6A2112129A9ITX-INGREDIENT-125DCE819F1EITX-INGREDIENT-52E53EFAEB9DITX-INGREDIENT-B45529EE09A3ITX-INGREDIENT-BA88888666DBITX-INGREDIENT-E8B95E50C590ITX-INGREDIENT-4F9DE1F943F1

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.05656
Jx
2.34052
Jy
2.34052
Bic
0.733
Cic
0.85032
Phi
2.56455
Sic
0.78235
Log D
4.707
Sc 0
15
Sc 1
16
Sc 2
25
Type
Other ingredients
Alog P
4.707
Chi 0
11.1044
Chi 1
6.97878
Chi 2
7.01582
In Ch I
InChI=1S/C10H12O/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3/t9-/m1/s1InChI=1S/C15H24/c1-12-7-10-15(11-8-12)13(2)6-5-9-14(15,3)4/h7H,2,5-6,8-11H2,1,3-4H3/t15-/m1/s1
Mol Wt
148.205204.357
Pmi X
65.8096
Cas Id
18431-82-8
Energy
13.29
Sc 3 C
10
Sc 3 P
34
Smiles
C1([H])([H])C([H])([H])C([H])([H])C(=C([H])[H])[C@@]2(C([H])([H])C([H])([H])C(C([H])([H])[H])=C([H])C2([H])[H])C1(C([H])([H])[H])C([H])([H])[H]
Zagreb
82
37 Flag
37
Chi 3 C
1.92336
Chi 3 P
5.89658
Chi V 0
10.5271
Chi V 1
6.31824
Chi V 2
6.17769
C Count
15
Kappa 1
11.4844
Kappa 2
3.78559
Kappa 3
1.74394
Mol Log P
2.06414.869300000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
67.378
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
0
Iac Mean
0.96123
In Ch Ikey
HEPHYCJJLAUKSB-SECBINFHSA-NWLNGPDPILFYWKF-OAHLLOKOSA-N
Is Chiral
0
Ob Score
31.99131.9911608948.65648.65640348.65640301
Suppress
0
Tcm Name
当归
Admet Bbb
1.301
Chi V 3 C
1.713
Chi V 3 P
4.9977
Es Sum D O
0
Es Sum T N
0
E Adj Equ
182.388
E Adj Mag
282.193
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.13367
Jurs Rncs
6.68318
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
366.154
Jurs Tasa
366.154
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
50.6017
Shadow Xz
45.2963
Shadow Yz
35.209
Shadow Nu
1.60863
Tcm Name2
DANG GUIDANG GUI;CANG ZHUWU WEI ZI
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/beta-chamigrene.mol2
Reference
22, 6, 6602, 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
10.9801
Kappa 2 Am
3.50345
Kappa 3 Am
1.5849
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
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
4.382
Es Sum Dds N
0
Es Sum Ds Ch
2.46
Es Sum Dss C
3.108
Es Sum S Ch3
7.169
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-366.154
Jurs Dpsa 3
20.3126
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.7423
Jurs Fnsa 3
-0.05548
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
366.154
Jurs Pnsa 2
-271.795
Jurs Pnsa 3
-20.3126
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
134.069
Jurs Wnsa 2
-99.5187
Jurs Wnsa 3
-7.43755
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Angelica sinensis
Level1 Name
13.补虚药(60-62)
Level2 Name
3.补血药 (6-7)
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
7.833
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.879
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.707
Admet Ext Ppb
1.77148
Drug Likeness
0.4940.6
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
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
01
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
12
Organic Count
15
Rad Of Gyration
1.6603
Shadow Xyfrac
0.584
Shadow Xzfrac
0.65637
Shadow Yzfrac
0.65367
Strain Energy
1.86
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
409.725
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5362
Shadow Ylength
8.22361
Shadow Zlength
6.54977
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC[C@@]2(CC1)C(=C)CCCC2(C)CC[C@H](CC1=CC=CC=C1)C=O
Molecular Savol
348.609
Molecule Weight
148.22204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.449606
Admet Solubility
-5.702
Canonical Smiles
CC(CC1=CC=CC=C1)C=OCC1=CCC2(CC1)C(=C)CCCC2(C)C
Herb Alias Names
(R)-2-methyl-3-phenylpropanalSCHEMBL3484487HEPHYCJJLAUKSB-SECBINFHSA-N
Minimized Energy
11.43
Molecular Weight
148.090204.190
Molecular Volume
205.79
Molecular Weight
204.35204.351
Molecule Formula
C15H24
Num Macro Chains
0
Molecular Formula
C10H12OC15H24
Molecular Formula
C15H24
Molecular Formula
C10H12OC15H24
Num Rotatable Bonds
03
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
16
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
-4.984
Admet Ext Hepatotoxic
-7.00134
Admet Unknown Alog P98
0
Molecular Surface Area
257.43
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
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
8.40249
Fda Maximum Daily Dose (Fdamdd)
0.0390.101
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2386
Admet Ext Ppb Applicability#Mdpvalue
0.999843
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.96662
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.014072
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.473886
Quantitative Estimate Of Drug Likeness（Qed）
0.4940.600