ITCMDBv1
IngredientID 11455

Arnicolode a

C17H22O5

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11455
Core Entity Id
15900
Source Entity Count
1
Preferred Name
Arnicolode a
Name En
Pubchem Id
51694260
Smiles Canonical
CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C
Molecular Formula
C17H22O5
Molecular Weight
306.3580
Inchikey
NEIIKBWBBCJSQU-BTIVGGMCSA-N
Inchi
InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9-,11+,12-,14-,15+,17+/m1/s1
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
1.8970
Num H Donors
0
Num H Acceptors
5
Num Rotatable Bonds
1
Drug Likeness
0.6920
Polar Surface Area
69.6700
Molecular Volume
257.9300
Alogp
1.8040

Names

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

Name
Arnicolode A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Arnicolode a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arnicolode a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山金车
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN JIN CHE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mountain Tobacco
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S)-3,3aalpha,4,4a,7aalpha,8,9,9aalpha-Octahydro-4alpha-acetoxy-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S)-3,3aalpha,4,4a,7aalpha,8,9,9aalpha-Octahydro-4alpha-acetoxy-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5-dione
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

山金车SHAN JIN CHEMountain Tobacco(3S)-3,3aalpha,4,4a,7aalpha,8,9,9aalpha-Octahydro-4alpha-acetoxy-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5-dione

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016872
Npass
NPC175179
Tcmid
30336
Tcm Id
21674
Pub Chem
51694260
Tcmbank
TCMBANKIN022986TCMBANKIN060427
Itcmdb Generated
ITX-INGREDIENT-87496ACBC658

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.97057
Jx
2.03201
Jy
2.12409
Bic
0.82593
Cic
0.48885
Phi
3.60657
Sic
0.89037
Log D
1.804
Sc 0
22
Sc 1
24
Sc 2
38
Alog P
1.804
Chi 0
16.2317
Chi 1
10.2628
Chi 2
10.3095
In Ch I
InChI=1S/C17H22O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8-9,11-12,14-15H,7H2,1-4H3/t8-,9-,11+,12-,14-,15+,17+/m1/s1
Mol Wt
306.3580000000001
Pmi X
225.726
Energy
85.62
Sc 3 C
13
Sc 3 P
55
Smiles
C1([H])=C([H])C(=O)[C@]2(C([H])([H])[H])[C@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]3(C([H])([H])[H])[H])[C@]3([H])[C@]2([H])OC(=O)C([H])([H])[H]CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C
Zagreb
124
Chi 3 C
2.38593
Chi 3 P
8.84533
Chi V 0
13.3672
Chi V 1
7.86792
Chi V 2
7.11622
Kappa 1
16.8438
Kappa 2
5.81717
Kappa 3
2.51239
Mol Log P
1.897
Sc 3 Ch
0
Alog P Mr
79.045
Chi 3 Ch
0
Dipole X
-1.64611
Dipole Y
-1.07652
Dipole Z
1.47039
Iac Mean
1.38661
In Ch Ikey
NEIIKBWBBCJSQU-BTIVGGMCSA-N
Is Chiral
0
Tcm Name
山金车
Admet Bbb
-0.7
Chi V 3 C
1.50301
Chi V 3 P
5.77497
Es Sum D O
36.239
Es Sum T N
0
E Adj Equ
324.142
E Adj Mag
474.842
Hba Count
5
Hbd Count
0
Iac Total
61.011
Jurs Rasa
0.62628
Jurs Rncg
0.17581
Jurs Rncs
3.95589
Jurs Rpcg
0.26226
Jurs Rpcs
1.45691
Jurs Rpsa
0.37371
Jurs Sasa
455.841
Jurs Tasa
285.484
Jurs Tpsa
170.357
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
70.0807
Shadow Xz
50.1373
Shadow Yz
48.5087
Shadow Nu
1.70434
Tcm Name2
SHAN JIN CHE
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/619.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
2.45572
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
11.127
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5613
Kappa 2 Am
5.09883
Kappa 3 Am
2.13826
Num Hdonors
0
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
0
Num Rings7
1
Num Rings8
0
Es Count D O
3
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
3.525
Es Sum Dss C
-0.716
Es Sum S Ch3
7.068
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-290.154
Jurs Dpsa 3
60.5149
Jurs Fnsa 1
0.81826
Jurs Fnsa 2
-1.45205
Jurs Fnsa 3
-0.12027
Jurs Fpsa 1
0.18173
Jurs Fpsa 2
0.18322
Jurs Fpsa 3
0.01249
Jurs Pnsa 1
372.997
Jurs Pnsa 2
-661.902
Jurs Pnsa 3
-54.821
Jurs Ppsa 1
82.8435
Jurs Ppsa 3
5.69399
Jurs Wnsa 1
170.027
Jurs Wnsa 2
-301.722
Jurs Wnsa 3
-24.9896
Jurs Wpsa 1
37.7634
Jurs Wpsa 3
2.59555
Num Pi Bonds
0
Tcm Name En
Mountain Tobacco
Admet Psa 2 D
69.762
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.69
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.374
Es Sum Sss Nh
0
Es Sum Ssss C
-0.813
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
1.804
Admet Ext Ppb
-1.99815
Drug Likeness
0.692
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
2
Es Count Dss C
3
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
22
Rad Of Gyration
2.60748
Shadow Xyfrac
0.57015
Shadow Xzfrac
0.69372
Shadow Yzfrac
0.67261
Strain Energy
28.56
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
306.147
Molecular Sasa
466.317
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0985
Shadow Ylength
11.0749
Shadow Zlength
6.51192
Admet Bbb Level
3
Isomeric Smiles
C[C@@H]1C[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C
Molecular Savol
405.645
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.61856
Admet Solubility
-3.657
Canonical Smiles
CC1CC2C(C(C(=O)O2)C)C(C3(C1C=CC3=O)C)OC(=O)C
Herb Alias Names
(3S)-3,3aalpha,4,4a,7aalpha,8,9,9aalpha-Octahydro-4alpha-acetoxy-3beta,4abeta,8alpha-trimethylazuleno[6,5-b]furan-2,5-dione
Minimized Energy
57.06
Molecular Volume
257.93
Molecular Weight
306.354306.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
109.23
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.32
Admet Ext Hepatotoxic
-5.07952
Admet Unknown Alog P98
0
Molecular Surface Area
309.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
69.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.234
Admet Ext Ppb Applicability#Md
10.0753
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8274
Admet Ext Ppb Applicability#Mdpvalue
0.885894
Molecular Fractional Polar Surface Area
0.225
Admet Ext Hepatotoxic Applicability#Md
8.5729
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.030341
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.671036