ITCMDBv1
IngredientID 3844

Androsterone

C19H30O2

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3844
Core Entity Id
7459
Source Entity Count
1
Preferred Name
Androsterone
Name En
Pubchem Id
5879
Smiles Canonical
C[C@]12CC[CH]C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Molecular Formula
C19H30O2
Molecular Weight
290.4470
Inchikey
QGXBDMJGAMFCBF-HLUDHZFRSA-N
Inchi
InChI=1S/C19H30O2/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/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1
Isomeric Smiles
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
Cas Id
Ob Score
Mol Logp
3.9591
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.7330
Polar Surface Area
17.0700
Molecular Volume
254.5000
Alogp
3.5880

Names

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

Name
3Alpha-Hydroxy-5Alpha-Androstan-17-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Androsterone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3Alpha-Hydroxy-5Alpha-Androstan-17-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3alpha-Hydroxy-5alpha-androstan-17-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3alpha-hydroxy-5alpha-androstan-17-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3alpha-hydroxy-5alpha-androstan-17-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Androsterone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Androsterone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Androsterone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Androsterone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
紫河车
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI HE CHE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AbeI musk
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Human Placenta
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Epihydroxyetioallocholan-17-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Epihydroxyetioallocholan-17-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3alpha-Hydroxy-5alpha-androstan-17-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3alpha-Hydroxy-5alpha-androstan-17-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Hydroxy-5alpha-androstan-17-one
Role
alias
Source
TCMBank
Preferred
No
Name
53-41-8
Role
alias
Source
HERB_v2
Preferred
No
Name
53-41-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
5alpha-Androstane-3alpha-ol-17-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5alpha-Androstane-3alpha-ol-17-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-Androsterone
Role
alias
Source
HERB_v2
Preferred
No
Name
5alpha-Androsterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Androkinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Androkinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Androtine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Androtine
Role
alias
Source
HERB_v2
Preferred
No
Name
Atromide ICI
Role
alias
Source
HERB_v2
Preferred
No
Name
Atromide ICI
Role
alias
Source
itcmdb_public
Preferred
No
Name
androsterone
Role
alias
Source
HERB_v2
Preferred
No
Name
androsterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-Androsterone
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Androsterone
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3Alpha-Hydroxy-5Alpha-Androstan-17-One紫河车ZI HE CHEAbeI muskHuman Placenta3-Epihydroxyetioallocholan-17-one3beta-Hydroxy-5alpha-androstan-17-one53-41-85alpha-Androstane-3alpha-ol-17-one5alpha-AndrosteroneAndrokinineAndrotineAtromide ICIcis-Androsterone

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN007947HBIN016036
Npass
NPC297837NPC85746
Tcmid
117031144
Sym Map
SMIT21314SMIT22333
Pub Chem
5879
Tcmbank
TCMBANKIN053225TCMBANKIN056118TCMBANKIN060097
Itcmdb Generated
ITX-INGREDIENT-2F3C0A3F35D5ITX-INGREDIENT-4A5850C0B835ITX-INGREDIENT-6D0EC12C4DABITX-INGREDIENT-DBF02C732447

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.20373.42257
Jx
1.625171.65324
Jy
1.641571.66268
Bic
0.698740.73701
Cic
0.969731.11822
Phi
2.891713.0952
Sic
0.741260.77921
Log D
3.5884.825
Sc 0
2021
Sc 1
2324
Sc 2
3739
Type
Other ingredients
Alog P
3.5884.825
Chi 0
13.957814.8281
Chi 1
9.555319.94916
Chi 2
10.05949.4256
In Ch I
InChI=1S/C19H30O2/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/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1
Mol Wt
290.447
Pmi X
78.632186.4521
Energy
11.7812.25
Sc 3 C
1314
Sc 3 P
5658
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])[C@]1([H]) O[H]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])[C@]1([H])O [H]CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Zagreb
120126
Chi 3 C
2.105772.39445
Chi 3 P
9.057369.40202
Chi V 0
13.288713.6062
Chi V 1
9.088719.16341
Chi V 2
8.82079.00312
Kappa 1
13.648414.5833
Kappa 2
4.496714.74687
Kappa 3
1.756371.92627
Mol Log P
3.959100000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
82.13983.808
Chi 3 Ch
0
Dipole X
-2.04502-2.40577
Dipole Y
-3.50822-3.57705
Dipole Z
-0.276710.06205
Iac Mean
1.08551.16424
In Ch Ikey
QGXBDMJGAMFCBF-HLUDHZFRSA-N
Is Chiral
0
Suppress
0
Tcm Name
紫河车麝香
Admet Bbb
0.3521.063
Chi V 3 C
1.908352.03745
Chi V 3 P
8.292288.34707
Es Sum D O
12.36712.377
Es Sum T N
0
E Adj Equ
308.905329.534
E Adj Mag
459.5490.261
Hba Count
1
Hbd Count
01
Iac Total
54.275559.3764
Jurs Rasa
0.806650.89758
Jurs Rncg
0.299430.30686
Jurs Rncs
12.888613.1542
Jurs Rpcg
0.604830.79276
Jurs Rpcs
1.899092.29767
Jurs Rpsa
0.102410.19334
Jurs Sasa
428.923442.237
Jurs Tasa
356.734384.993
Jurs Tpsa
43.929985.5026
Num Atoms
2021
Num Bonds
2324
Num Rings
4
Shadow Xy
65.361269.4535
Shadow Xz
49.738858.5734
Shadow Yz
28.727532.8092
Shadow Nu
1.971512.22716
Tcm Name2
SHE XIANGZI HE CHE
V Adj Equ
205.926218.92
V Adj Mag
254.084268.078
Mol2 Path
/TCM_database/2003_3d_all/3968.mol2/TCM_database/2003_3d_all/441.mol2
Reference
2, 62
Chi V 3 Ch
0
Dipole Mag
4.061214.31967
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
010.039
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.34114.2368
Kappa 2 Am
4.335064.56558
Kappa 3 Am
1.679441.83707
Num Hdonors
1
Num Chains
34
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
0.5530.594
Es Sum S Ch3
4.7794.922
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-320.025-343.905
Jurs Dpsa 3
30.585844.0369
Jurs Fnsa 1
0.861820.90089
Jurs Fnsa 2
-0.89974-1.10403
Jurs Fnsa 3
-0.06973-0.09577
Jurs Fpsa 1
0.09910.13817
Jurs Fpsa 2
0.017320.03165
Jurs Fpsa 3
0.001570.00381
Jurs Pnsa 1
381.131386.414
Jurs Pnsa 2
-385.918-488.24
Jurs Pnsa 3
-29.9083-42.3519
Jurs Ppsa 1
42.508661.1061
Jurs Ppsa 3
0.677481.68498
Jurs Wnsa 1
165.742168.55
Jurs Wnsa 2
-165.529-215.918
Jurs Wnsa 3
-12.8284-18.7296
Jurs Wpsa 1
18.232927.0234
Jurs Wpsa 3
0.290580.74516
Num Pi Bonds
0
Tcm Name En
AbeI muskHuman Placenta
Admet Psa 2 D
17.338.116
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
01
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
10.20213.389
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.9283.539
Es Sum Sss Nh
0
Es Sum Ssss C
0.4520.687
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
01
Admet Alog P98
3.5884.825
Admet Ext Ppb
0.854931.59755
Drug Likeness
0.733
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
1
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
20
Organic Count
2021
Rad Of Gyration
2.616572.6421
Shadow Xyfrac
0.703410.74662
Shadow Xzfrac
0.691370.69342
Shadow Yzfrac
0.687790.69612
Strain Energy
2.313.19
Es Count Ss Ch2
109
Es Count Ss Nh2
0
Es Count Sss Ch
45
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
274.23290.225
Molecular Sasa
471.416476.643
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.639312.9239
Shadow Ylength
7.189747.35986
Shadow Zlength
5.675076.55531
Admet Bbb Level
01
Isomeric Smiles
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
Molecular Savol
399.316404.585
Num Atom Classes
2021
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.59881-1.98673
Admet Solubility
-4.869-6.476
Canonical Smiles
CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
Herb Alias Names
androsterone53-41-8AndrokinineAndrotine5alpha-Androsteronecis-AndrosteroneAtromide ICI3-Epihydroxyetioallocholan-17-one5alpha-Androstane-3alpha-ol-17-one
Minimized Energy
8.599.94
Molecular Volume
254.5263.08
Molecular Weight
274.441290.4 g/mol290.44
Num Macro Chains
0
Molecular Formula
C19H30O2
Molecular Formula
C19H30O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
2021
Num Explicit Bonds
2324
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
43.490578.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
34
Num Meso Stereo Atoms
0
Molecular Solubility
-4.763-5.847
Admet Ext Hepatotoxic
-15.4717-7.97199
Admet Unknown Alog P98
0
Molecular Surface Area
292.32303.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
01
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
12
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
17.0737.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.0920.165
Admet Ext Ppb Applicability#Md
7.25217.53332
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.243410.6154
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.0580.122
Admet Ext Hepatotoxic Applicability#Md
7.495777.62116
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0440270.08101
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.958070.971588