ITCMDBv1
IngredientID 10334

Alphaestradiol

C18H24O2

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Herb: 8Ingredient: 1Target: 12Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10334
Core Entity Id
14646
Source Entity Count
1
Preferred Name
Alphaestradiol
Name En
Pubchem Id
16213098
Smiles Canonical
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
Molecular Formula
C18H24O2
Molecular Weight
272.3880
Inchikey
QJNCGXGNKJUDEM-JOWXCZTESA-N
Inchi
InChI=1S/C18H24O2.H2O/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1H2/t14-,15-,16+,17-,18+;/m1./s1
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O
Cas Id
Ob Score
Mol Logp
2.7845
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.7570
Polar Surface Area
40.4600
Molecular Volume
236.6600
Alogp
3.8380

Names

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

Name
Alpha Estradiol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
17alpha-estradiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17alpha-estradiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
17alpha-estradiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Alpha Estradiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alphaestradiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alphaestradiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Estradiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol hydrate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol hydrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-alpha-Estradiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
17-alpha-Estradiol
Role
alias
Source
HERB_v2
Preferred
No
Name
17a-estradiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
17a-estradiol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,17-Dihydroxyestratriene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,17-Dihydroxyestratriene
Role
alias
Source
HERB_v2
Preferred
No
Name
57-91-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
57-91-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Alfatradiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alfatradiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Epiestradiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epiestradiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Epiestrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epiestrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Estradiol-17alpha
Role
alias
Source
itcmdb_public
Preferred
No
Name
Estradiol-17alpha
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL37533
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL37533
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Estradiol
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Estradiol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Alpha Estradiol17alpha-estradiolalpha-Estradiol(1R,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol hydrate17-alpha-Estradiol17a-estradiol3,17-Dihydroxyestratriene57-91-0AlfatradiolEpiestradiolEpiestrolEstradiol-17alphaSCHEMBL37533

Cross References

Trusted external identifiers retained for this final record.

Hit
C0869
Herb
HBIN001987HBIN015508
Npass
NPC164649NPC294638
Tcmid
23055257607382
Sym Map
SMIT22286
Tcm Id
143761437714382143839263
Pub Chem
1621309868570
Tcmbank
TCMBANKIN055914TCMBANKIN060111
Itcmdb Generated
ITX-INGREDIENT-BD5623E0DF72ITX-INGREDIENT-BF9399691746

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.52192
Jx
1.69764
Jy
1.71562
Bic
0.74927
Cic
0.8
Phi
2.77259
Sic
0.81489
Log D
3.838
Sc 0
20
Sc 1
23
Sc 2
36
Type
Other ingredients
Alog P
3.838
Chi 0
13.9054
Chi 1
9.59317
Chi 2
9.3766
In Ch I
InChI=1S/C18H24O2.H2O/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1H2/t14-,15-,16+,17-,18+;/m1./s1InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1
Mol Wt
272.388290.403
Pmi X
72.0287
Energy
31.97
Sc 3 C
11
Sc 3 P
53
Smiles
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)Oc1([H])c([H])c([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]23[H])[C@@]3([H])C([H])([H])C4([H])[H])c4c([H])c1O[H]
Zagreb
118
Chi 3 C
1.87833
Chi 3 P
8.69078
Chi V 0
12.1785
Chi V 1
8.09263
Chi V 2
7.43627
Kappa 1
13.6484
Kappa 2
4.75
Kappa 3
1.96084
Mol Log P
2.7845000000000033.609200000000003
Sc 3 Ch
0
Version
v2
Alog P Mr
79.617
Chi 3 Ch
0
Dipole X
0.03977
Dipole Y
0.58075
Dipole Z
-0.0275
Iac Mean
1.20721
In Ch Ikey
QJNCGXGNKJUDEM-JOWXCZTESA-NVOXZDWNPVJITMN-SFFUCWETSA-N
Is Chiral
0
Suppress
0
Tcm Name
鹿茸
Admet Bbb
0.373
Chi V 3 C
1.41576
Chi V 3 P
6.6601
Es Sum D O
0
Es Sum T N
0
E Adj Equ
303.619
E Adj Mag
444.235
Hba Count
0
Hbd Count
2
Iac Total
53.1172
Jurs Rasa
0.77872
Jurs Rncg
0.29682
Jurs Rncs
12.8485
Jurs Rpcg
0.54538
Jurs Rpcs
4.21516
Jurs Rpsa
0.22127
Jurs Sasa
434.837
Jurs Tasa
338.62
Jurs Tpsa
96.2172
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
67.514
Shadow Xz
55.4899
Shadow Yz
31.9033
Shadow Nu
2.0709
Tcm Name2
LU RONG
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2893.mol2
Reference
2, 658
Chi V 3 Ch
0
Dipole Mag
0.58276
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
20.049
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.8488
Kappa 2 Am
4.31574
Kappa 3 Am
1.74414
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.955
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.231
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
Es Sum S Ch3
2.317
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-395.71
Jurs Dpsa 3
50.0354
Jurs Fnsa 1
0.955
Jurs Fnsa 2
-1.26283
Jurs Fnsa 3
-0.11218
Jurs Fpsa 1
0.04499
Jurs Fpsa 2
0.0059
Jurs Fpsa 3
0.00289
Jurs Pnsa 1
415.273
Jurs Pnsa 2
-549.121
Jurs Pnsa 3
-48.7758
Jurs Ppsa 1
19.5636
Jurs Ppsa 3
1.25961
Jurs Wnsa 1
180.576
Jurs Wnsa 2
-238.778
Jurs Wnsa 3
-21.2095
Jurs Wpsa 1
8.50698
Jurs Wpsa 3
0.54772
Num Pi Bonds
0
Tcm Name En
Hairy AntIer
Admet Psa 2 D
41.631
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
6.868
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.998
Es Sum Sss Nh
0
Es Sum Ssss C
0.162
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
2
Admet Alog P98
3.838
Admet Ext Ppb
5.58881
Drug Likeness
0.7570.771
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
1
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
24
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
2.75525
Shadow Xyfrac
0.67258
Shadow Xzfrac
0.59705
Shadow Yzfrac
0.65818
Strain Energy
15.84
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
272.178
Molecular Sasa
456.273
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8733
Shadow Ylength
7.23547
Shadow Zlength
6.69912
Admet Bbb Level
1
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)OC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=C3C=CC(=C4)O.O
Molecular Savol
393.056
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.4357
Admet Solubility
-4.341
Canonical Smiles
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OCC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.O
Herb Alias Names
57-91-0alpha-EstradiolAlfatradiolEpiestradiol17a-estradiol17-alpha-Estradiol3,17-DihydroxyestratrieneEstradiol-17alphaEpiestrol
Minimized Energy
16.13
Molecular Volume
236.66
Molecular Weight
272.382272.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H24O2
Molecular Formula
C18H24O2C18H26O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
87.6544
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.491
Admet Ext Hepatotoxic
-10.7713
Admet Unknown Alog P98
0
Molecular Surface Area
271.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
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
40.46
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
8.67659
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.2181
Admet Ext Ppb Applicability#Mdpvalue
0.999299
Molecular Fractional Polar Surface Area
0.149
Admet Ext Hepatotoxic Applicability#Md
7.63883
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.955814