ITCMDBv1
IngredientID 41712

5 Alpha-Androstan-3,17-Dione

C19H28O2

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
41712
Core Entity Id
84723
Source Entity Count
1
Preferred Name
5 Alpha-Androstan-3,17-Dione
Name En
Pubchem Id
40768252
Smiles Canonical
C[C@@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]12
Molecular Formula
C19H28O2
Molecular Weight
288.4240
Inchikey
RAJWOBJTTGJROA-LPPJPEQGSA-N
Inchi
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15+,16-,18+,19-/m0/s1
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
3.4020
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
Polar Surface Area
34.1400
Molecular Volume
253.4700
Alogp
3.4020

Names

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

Name
5 Alpha-Androstan-3,17-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5 Alpha-Androstan-3,17-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5 alpha-Androstan-3,17-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
麝香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AbeI musk
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

麝香SHE XIANGAbeI musk

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011406
Sym Map
SMIT21590
Tcmbank
TCMBANKIN005435TCMBANKIN060098
Itcmdb Generated
ITX-INGREDIENT-3F764CFC7D80ITX-INGREDIENT-BFCDEB37CE1D

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.34469
Jx
1.639
Jy
1.65583
Bic
0.71157
Cic
1.04761
Phi
2.94302
Sic
0.76148
Log D
3.402
Sc 0
21
Sc 1
24
Sc 2
39
Type
Other ingredients
Alog P
3.402
Chi 0
14.8281
Chi 1
9.94916
Chi 2
10.0594
Pmi X
79.7533
Energy
17.41
Sc 3 C
14
Sc 3 P
58
Smiles
C1([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=O)C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])[C@]4([H])C([H])([H])C1=OCC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)O
Zagreb
126
Chi 3 C
2.39445
Chi 3 P
9.40202
Chi V 0
13.4899
Chi V 1
8.99995
Chi V 2
8.81772
Kappa 1
14.5833
Kappa 2
4.74687
Kappa 3
1.92627
Sc 3 Ch
0
Version
v2
Alog P Mr
82.78
Chi 3 Ch
0
Dipole X
-0.48621
Dipole Y
-0.32463
Dipole Z
-0.07297
Iac Mean
1.17967
Is Chiral
0
Suppress
0
Tcm Name
麝香
Admet Bbb
0.35
Chi V 3 C
2.01041
Chi V 3 P
8.19083
Es Sum D O
24.217
Es Sum T N
0
E Adj Equ
329.534
E Adj Mag
490.261
Hba Count
2
Hbd Count
0
Iac Total
57.8042
Jurs Rasa
0.79069
Jurs Rncg
0.26577
Jurs Rncs
13.0993
Jurs Rpcg
0.42822
Jurs Rpcs
1.44799
Jurs Rpsa
0.2093
Jurs Sasa
445.362
Jurs Tasa
352.145
Jurs Tpsa
93.2172
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
66.9226
Shadow Xz
58.4475
Shadow Yz
32.6569
Shadow Nu
1.97223
Tcm Name2
SHE XIANG
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/437.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.58915
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
13.9657
Kappa 2 Am
4.42538
Kappa 3 Am
1.76863
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
1.032
Es Sum S Ch3
4.724
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-235.235
Jurs Dpsa 3
41.3507
Jurs Fnsa 1
0.76409
Jurs Fnsa 2
-0.86155
Jurs Fnsa 3
-0.08893
Jurs Fpsa 1
0.2359
Jurs Fpsa 2
0.07633
Jurs Fpsa 3
0.00392
Jurs Pnsa 1
340.298
Jurs Pnsa 2
-383.698
Jurs Pnsa 3
-39.6021
Jurs Ppsa 1
105.064
Jurs Ppsa 3
1.74856
Jurs Wnsa 1
151.556
Jurs Wnsa 2
-170.885
Jurs Wnsa 3
-17.6373
Jurs Wpsa 1
46.7915
Jurs Wpsa 3
0.77874
Num Pi Bonds
0
Tcm Name En
AbeI musk
Admet Psa 2 D
34.601
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
9.528
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.79
Es Sum Sss Nh
0
Es Sum Ssss C
0.373
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.402
Admet Ext Ppb
3.2844
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
2
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 Fragments
1
Num Hydrogens
28
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
2.65873
Shadow Xyfrac
0.70062
Shadow Xzfrac
0.61739
Shadow Yzfrac
0.67428
Strain Energy
4.18
Es Count Ss Ch2
9
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
288.209
Molecular Sasa
472.01
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6641
Shadow Ylength
6.99048
Shadow Zlength
6.92825
Admet Bbb Level
1
Molecular Savol
402.804
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.905942
Admet Solubility
-5.313
Minimized Energy
13.23
Molecular Volume
253.47
Molecular Weight
288.424
Num Macro Chains
0
Molecular Formula
C19H28O2C19H32O2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
21
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
70.3297
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.779
Admet Ext Hepatotoxic
-3.82098
Admet Unknown Alog P98
0
Molecular Surface Area
299.96
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
2
Molecular Polar Surface Area
34.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
6.82148
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.58151
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.113
Admet Ext Hepatotoxic Applicability#Md
7.30448
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.206038
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.985231