Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 1Ingredient: 1Meta-analysis: 3Target: 12Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4121
- Core Entity Id
- 7767
- Source Entity Count
- 1
- Preferred Name
- 3beta-hydroxy-androst-5-ene-17-one
- Name En
- Pubchem Id
- 5881
- Smiles Canonical
- CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
- Molecular Formula
- C19H28O2
- Molecular Weight
- 288.4310
- Inchikey
- FMGSKLZLMKYGDP-USOAJAOKSA-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/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8792
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6870
- Polar Surface Area
- 37.2900
- Molecular Volume
- 258.2700
- Alogp
- 3.3380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3Beta-Hydroxy-Androst-5-Ene-17-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3beta-hydroxy-androst-5-ene-17-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-hydroxy-androst-5-ene-17-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta-hydroxy-androst-5-ene-17-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3β-hydroxy-androst-5-ene-17-one
Role
alias
Source
TCMBank
Preferred
No
Name
53-43-0
Role
alias
Source
HERB_v2
Preferred
No
Name
53-43-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Androstenolone
Role
alias
Source
HERB_v2
Preferred
No
Name
Androstenolone
Role
alias
Source
itcmdb_public
Preferred
No
Name
DHEA
Role
alias
Source
HERB_v2
Preferred
No
Name
DHEA
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydroepiandrosterone
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydroepiandrosterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydroisoandrosterone
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydroisoandrosterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diandron
Role
alias
Source
HERB_v2
Preferred
No
Name
Diandron
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diandrone
Role
alias
Source
HERB_v2
Preferred
No
Name
Diandrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
PRASTERONE
Role
alias
Source
HERB_v2
Preferred
No
Name
PRASTERONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Psicosterone
Role
alias
Source
HERB_v2
Preferred
No
Name
Psicosterone
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Dehydroandrosterone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Dehydroandrosterone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3β-hydroxy-androst-5-ene-17-one53-43-0AndrostenoloneDHEADehydroepiandrosteroneDehydroisoandrosteroneDiandronDiandronePRASTERONEPsicosteronetrans-Dehydroandrosterone
Cross References
Trusted external identifiers retained for this final record.
Hit
C0322
Herb
HBIN008237
Npass
NPC151519
Tcmid
311469782
Sym Map
SMIT21322
Pub Chem
5881
Tcmbank
TCMBANKIN042463
Itcmdb Generated
ITX-INGREDIENT-7D8CCE909D9A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.65375
Jx
1.67954
Jy
1.69653
Bic
0.77732
Cic
0.73856
Phi
2.95854
Sic
0.83185
Log D
3.338
Sc 0
21
Sc 1
24
Sc 2
39
Type
Other ingredients
Alog P
3.338
Chi 0
14.8281
Chi 1
9.94916
Chi 2
10.0594
In Ch I
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/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
Mol Wt
288.431
Pmi X
76.4525
Energy
25.09
Sc 3 C
14
Sc 3 P
58
Smiles
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
Zagreb
126
Chi 3 C
2.39445
Chi 3 P
9.40202
Chi V 0
13.3991
Chi V 1
8.85871
Chi V 2
8.57398
Kappa 1
14.5833
Kappa 2
4.74687
Kappa 3
1.92627
Mol Log P
3.879200000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
84.658
Chi 3 Ch
0
Dipole X
-2.44892
Dipole Y
-4.18208
Dipole Z
-0.17955
Iac Mean
1.17967
In Ch Ikey
FMGSKLZLMKYGDP-USOAJAOKSA-N
Is Chiral
0
Suppress
0
Admet Bbb
0.275
Chi V 3 C
1.92971
Chi V 3 P
7.7869
Es Sum D O
12.361
Es Sum T N
0
E Adj Equ
329.534
E Adj Mag
490.261
Hba Count
1
Hbd Count
1
Iac Total
57.8042
Jurs Rasa
0.79038
Jurs Rncg
0.30754
Jurs Rncs
15.2897
Jurs Rpcg
0.59583
Jurs Rpcs
2.15864
Jurs Rpsa
0.20961
Jurs Sasa
446.757
Jurs Tasa
353.111
Jurs Tpsa
93.6457
Num Atoms
21
Num Bonds
24
Num Rings
4
Shadow Xy
69.3118
Shadow Xz
59.1392
Shadow Yz
30.7211
Shadow Nu
2.28118
V Adj Equ
218.92
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/3970.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.84965
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
9.999
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.9937
Kappa 2 Am
4.43981
Kappa 3 Am
1.77565
Num Hdonors
1
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
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
2.442
Es Sum Dss C
2.056
Es Sum S Ch3
4.69
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-343.867
Jurs Dpsa 3
46.7793
Jurs Fnsa 1
0.88484
Jurs Fnsa 2
-1.13009
Jurs Fnsa 3
-0.10188
Jurs Fpsa 1
0.11515
Jurs Fpsa 2
0.02678
Jurs Fpsa 3
0.00283
Jurs Pnsa 1
395.312
Jurs Pnsa 2
-504.871
Jurs Pnsa 3
-45.5149
Jurs Ppsa 1
51.4451
Jurs Ppsa 3
1.26447
Jurs Wnsa 1
176.608
Jurs Wnsa 2
-225.555
Jurs Wnsa 3
-20.3341
Jurs Wpsa 1
22.9835
Jurs Wpsa 3
0.56491
Num Pi Bonds
0
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
8.387
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.945
Es Sum Sss Nh
0
Es Sum Ssss C
0.283
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.338
Admet Ext Ppb
4.62239
Drug Likeness
0.687
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
1
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 Hacceptors
2
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
20
Organic Count
21
Rad Of Gyration
2.69133
Shadow Xyfrac
0.68505
Shadow Xzfrac
0.67514
Shadow Yzfrac
0.69265
Strain Energy
4.75
Es Count Ss Ch2
8
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
472.339
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1357
Shadow Ylength
7.15753
Shadow Zlength
6.19665
Admet Bbb Level
1
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C
Molecular Savol
403.284
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.03766
Admet Solubility
-4.653
Canonical Smiles
CC12CCC3C(C1CCC2=O)CC=C4C3(CCC(C4)O)C
Herb Alias Names
DehydroepiandrosteroneDHEAPRASTERONE53-43-0DehydroisoandrosteroneAndrostenolonetrans-DehydroandrosteroneDiandronePsicosteroneDiandron
Minimized Energy
20.34
Molecular Volume
258.27
Molecular Weight
288.4 g/mol
Num Macro Chains
0
Molecular Formula
C19H28O2
Molecular Formula
C19H28O2
Num Rotatable Bonds
0
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
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.485
Admet Ext Hepatotoxic
-6.66878
Admet Unknown Alog P98
0
Molecular Surface Area
299.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.167
Admet Ext Ppb Applicability#Md
8.10445
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.94323
Admet Ext Ppb Applicability#Mdpvalue
0.999975
Molecular Fractional Polar Surface Area
0.124
Admet Ext Hepatotoxic Applicability#Md
10.4873
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.412224
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.027783