ITCMDBv1
IngredientID 12463

Beta-maaliene

C15H24

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Herb: 12Ingredient: 1Target: 5Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12463
Core Entity Id
17021
Source Entity Count
1
Preferred Name
Beta-maaliene
Name En
Pubchem Id
101596917
Smiles Canonical
CC1=C2[C@H]3[C@@H](CC[C@@]2(C)CCC1)C3(C)C
Molecular Formula
C15H24
Molecular Weight
204.3570
Inchikey
UPGLJTCDRBIZKP-KYOSRNDESA-N
Inchi
InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,15+/m1/s1
Isomeric Smiles
CC1=C2[C@H]3[C@H](C3(C)C)CC[C@@]2(CCC1)C
Cas Id
Ob Score
54.8090
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
(beta-maaliene)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(beta-maaliene)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Maaliene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
beta-Maaliene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
甘松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Nardostachys chinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
REN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GAN SONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1aR,3aS,7bS)-1,1,3a,7-Tetramethyl-1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1aR,3aS,7bS)-1,1,3a,7-Tetramethyl-1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene
Role
alias
Source
itcmdb_public
Preferred
No
Name
489-29-2
Role
alias
Source
HERB_v2
Preferred
No
Name
489-29-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132831
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132831
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0890200
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0890200
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51068
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-51068
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001318559
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001318559
Role
alias
Source
itcmdb_public
Preferred
No
Name
G89119
Role
alias
Source
itcmdb_public
Preferred
No
Name
G89119
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11972
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N11972
Role
alias
Source
itcmdb_public
Preferred
No
Name
I(2)-Maaliene
Role
alias
Source
itcmdb_public
Preferred
No
Name
I(2)-Maaliene
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
Name
(β-maaliene)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Β-Maaliene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
γ-maaliene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
[1aR-(1a.alpha.,3a.alpha.,7b.alpha.)]-1a,2,3,3a,4,5,6,7b- octahydro-1,1,3a,7-tetramethyl-1H-Cyclopropa[a]-naphthalene[1aR.(1a.alpha.,3a.alpha.,7ba)]
Role
alias
Source
TCMBank
Preferred
No
Name
beta-maaliene
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(beta-maaliene)人参甘松Nardostachys chinensisREN SHENGAN SONGGinseng(1aR,3aS,7bS)-1,1,3a,7-Tetramethyl-1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene489-29-2CHEBI:132831CS-0890200DA-51068DTXSID001318559G89119HY-N11972I(2)-Maaliene5.理气药(22-22)qi-regulating medicinal(β-maaliene)Β-Maalieneγ-maaliene[1aR-(1a.alpha.,3a.alpha.,7b.alpha.)]-1a,2,3,3a,4,5,6,7b- octahydro-1,1,3a,7-tetramethyl-1H-Cyclopropa[a]-naphthalene[1aR.(1a.alpha.,3a.alpha.,7ba)]

Cross References

Trusted external identifiers retained for this final record.

Cas
489-29-2
Herb
HBIN018182HBIN018183
Npass
NPC218484
Tcmid
1327726563
Tcmsp
MOL005914MOL006234
Sym Map
SMIT00632SMIT07606
Tcm Id
6271
Pub Chem
101596917
Tcmbank
TCMBANKIN027729TCMBANKIN056418TCMBANKIN009734TCMBANKIN030293TCMBANKIN048506
Etcm Ingredient
beta-Maaliene(β-maaliene)α-maalieneβ-Maalieneγ-maaliene
Itcmdb Generated
ITX-INGREDIENT-126AAD255897ITX-INGREDIENT-34683524B5E0ITX-INGREDIENT-5172B61169ADITX-INGREDIENT-4644EBAC24A2ITX-INGREDIENT-466324FCEBBAITX-INGREDIENT-71F821BC24B3ITX-INGREDIENT-ABEE09E64F44

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.05656
Jx
2.05368
Jy
2.05368
Bic
0.733
Cic
0.85032
Phi
1.78739
Sic
0.78235
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
6.96697
Chi 2
7.54164
In Ch I
InChI=1S/C15H24/c1-10-6-5-8-15(4)9-7-11-13(12(10)15)14(11,2)3/h11,13H,5-9H2,1-4H3/t11-,13-,15+/m1/s1
Mol Wt
204.3569999999999
Pmi X
69.384269.483
Energy
72.4378.31
Sc 3 C
12
Sc 3 P
40
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C2(C([H])([H])[H])C([H])([H])[H])[C@@]23[H])C3=C(C([H])([H])[H])C1([H])[H][C@@]12(C([H])([H])[H])C([C@@]3([H])[C@]([H])(C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1([H])[H])=C(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]
Zagreb
92
37 Flag
37
Chi 3 C
2.25927
Chi 3 P
6.210976.21098
Chi V 0
10.6902
Chi V 1
6.66826
Chi V 2
7.05242
C Count
15
Kappa 1
10.173
Kappa 2
2.81331
Kappa 3
1.25999
Mol Log P
4.559100000000003
N Count
0
O Count
0
P Count
0
Sc 3 Ch
1
S Count
0
Version
v1,v2
Alog P Mr
65.427
Chi 3 Ch
0.16666
Dipole X
-1e-050
Dipole Y
-0.00001-1e-05
Dipole Z
-1e-050
Iac Mean
0.96123
In Ch Ikey
UPGLJTCDRBIZKP-KYOSRNDESA-N
Is Chiral
0
Ob Score
54.80954.919
Suppress
0
Tcm Name
人参 甘松
Admet Bbb
1.18
Chi V 3 C
2.08936
Chi V 3 P
5.59228
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
0.11363
Jurs Rncs
0.30190.57637
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
365.429368.569
Jurs Tasa
365.429368.569
Jurs Tpsa
0
Num Atoms
15
Num Bonds
17
Num Rings
3
Shadow Xy
52.484752.8363
Shadow Xz
41.997642.6364
Shadow Yz
33.66434.987
Shadow Nu
1.608981.67055
Tcm Name2
Nardostachys chinensisREN SHEN
V Adj Equ
137.838
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/5067.mol2/TCM_database/5.理气药(22-22)/甘松/Nardostachys chinensis/Structures/beta-maaliene.mol2
Reference
2660
Chi V 3 Ch
0.16666
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
1.19913
Num Hdonors
0
Num Chains
4
Num Rings3
1
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
3.652
Es Sum S Ch3
9.921
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-365.429-368.569
Jurs Dpsa 3
17.522817.6348
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.64399
Jurs Fnsa 3
-0.04785-0.04796
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
365.429368.569
Jurs Pnsa 2
-235.332-237.354
Jurs Pnsa 3
-17.5228-17.6348
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
133.538135.843
Jurs Wnsa 2
-85.9971-87.4812
Jurs Wnsa 3
-6.40335-6.49964
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
GAN SONGGinseng
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
7.224
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.976
Es Sum Sss Nh
0
Es Sum Ssss C
1.225
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.3174.318
Admet Ext Ppb
1.27885
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
1.772691.80962
Shadow Xyfrac
0.607780.63211
Shadow Xzfrac
0.652040.69196
Shadow Yzfrac
0.651880.67281
Strain Energy
3.179.02
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
10.069310.2572
Shadow Ylength
8.301068.41892
Shadow Zlength
6.027526.37493
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=C2[C@H]3[C@H](C3(C)C)CC[C@@]2(CCC1)C
Molecular Savol
324.221
Molecule Weight
204.39
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.05684
Admet Solubility
-5.592
Canonical Smiles
CC1=C2C3C(C3(C)C)CCC2(CCC1)C
Minimized Energy
69.2669.29
Molecular Weight
204.190
Molecular Volume
202.02204.77
Molecular Weight
204.351
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
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.265
Admet Ext Hepatotoxic
-4.07172
Admet Unknown Alog P98
0
Molecular Surface Area
242.77
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
8.90784
Fda Maximum Daily Dose (Fdamdd)
0.746
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7429
Admet Ext Ppb Applicability#Mdpvalue
0.997846
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
9.07837
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000557
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.417842
Quantitative Estimate Of Drug Likeness（Qed）
0.507