ITCMDBv1
IngredientID 12402

Estradiol

C18H24O2

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Trial: 2Experiment: 1Herb: 10Ingredient: 1Meta-analysis: 9Target: 12Links: 34
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12402
Core Entity Id
16955
Source Entity Count
1
Preferred Name
Estradiol
Name En
Pubchem Id
5757
Smiles Canonical
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC[C@@H]2O
Molecular Formula
C18H24O2
Molecular Weight
272.3880
Inchikey
VOXZDWNPVJITMN-ZBRFXRBCSA-N
Inchi
InChI=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
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
Cas Id
50-28-2
Ob Score
12.4117
Mol Logp
3.6092
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.7570
Polar Surface Area
40.4600
Molecular Volume
232.8900
Alogp
3.8380

Names

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

Name
17-Beta-Estradiol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Beta-Estradiol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
17-Beta-Estradiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
17-beta-estradiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
17-beta-estradiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-Estradiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-estradiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-estradiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Estradiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Estradiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
beta-Estradiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-Estradiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鹿茸; 紫河车; 麝香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
麝香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU RONG; SHE XIANG; ZI HE CHE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
SHE XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Abelmusk
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Hairy AntIer ; AbeI musk
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17beta-Estradiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
17beta-Estradiol
Role
alias
Source
HERB_v2
Preferred
No
Name
50-28-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
50-28-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrofolliculin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydrofolliculin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diogynets
Role
alias
Source
HERB_v2
Preferred
No
Name
Diogynets
Role
alias
Source
itcmdb_public
Preferred
No
Name
Estrace
Role
alias
Source
itcmdb_public
Preferred
No
Name
Estrace
Role
alias
Source
HERB_v2
Preferred
No
Name
Oestradiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oestradiol
Role
alias
Source
HERB_v2
Preferred
No
Name
Vivelle
Role
alias
Source
HERB_v2
Preferred
No
Name
Vivelle
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Estradiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Estradiol
Role
alias
Source
HERB_v2
Preferred
No
Name
estradiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
estradiol
Role
alias
Source
HERB_v2
Preferred
No
Name
progynon
Role
alias
Source
HERB_v2
Preferred
No
Name
progynon
Role
alias
Source
itcmdb_public
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
beta-esteridiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
17beta-Oestradiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白饭豆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI FAN DOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kidney Bean
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

17-Beta-EstradiolBeta-Estradiolβ-Estradiol鹿茸; 紫河车; 麝香麝香LU RONG; SHE XIANG; ZI HE CHESHE XIANGAbelmuskHairy AntIer ; AbeI musk17beta-Estradiol50-28-2DihydrofolliculinDiogynetsEstraceOestradiolVivelleprogynon8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinalbeta-esteridiol17beta-Oestradiol白饭豆BAI FAN DOUKidney Bean

Cross References

Trusted external identifiers retained for this final record.

Cas
50-28-2
Hit
C0055
Herb
HBIN001991HBIN018098HBIN025816
Npass
NPC205978NPC48342NPC89650
Tcmid
231972356925761317497383
Tcmsp
MOL010919
Sym Map
SMIT11883SMIT22598
Tcm Id
128639262
Pub Chem
5757
Tcmbank
TCMBANKIN017106TCMBANKIN037175TCMBANKIN040200TCMBANKIN055913TCMBANKIN001236TCMBANKIN007156
Drug Bank
DB00783
Etcm Ingredient
17beta-Oestradiol
Itcmdb Generated
ITX-INGREDIENT-1A7B653E6AD7ITX-INGREDIENT-263A0A45F453ITX-INGREDIENT-5C2CBD5BA248ITX-INGREDIENT-97A67CB31705ITX-INGREDIENT-C315FA5291D2ITX-INGREDIENT-C77E902E2773ITX-INGREDIENT-081507F65C64ITX-INGREDIENT-C3963659BC7E

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/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
272.388
Pmi X
70.927171.1583
Cas Id
50-28-2
Energy
32.4350.7
Sc 3 C
11
Sc 3 P
53
Smiles
c1([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]c1(c([H])c2c([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(O[H])C([H])([H])C3([H])[H])[C@@]34[H])[C@@]4([H])C([H])([H])C2([H])[H])c([H])c1[H])O[H]
Zagreb
118
37 Flag
37
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
C Count
18
Kappa 1
13.6484
Kappa 2
4.75
Kappa 3
1.96084
Mol Log P
3.609200000000003
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
79.617
Chi 3 Ch
0
Dipole X
0.219570.56949
Dipole Y
-0.147930.55002
Dipole Z
-0.268460.2391
Iac Mean
1.20721
In Ch Ikey
VOXZDWNPVJITMN-ZBRFXRBCSA-N
Is Chiral
0
Ob Score
12.4116637112.412
Suppress
0
Tcm Name
骨碎补鹿茸鹿茸; 紫河车; 麝香麝香
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
0.77370.77665
Jurs Rncg
0.29682
Jurs Rncs
13.102913.5481
Jurs Rpcg
0.54538
Jurs Rpcs
4.083434.21516
Jurs Rpsa
0.223340.22629
Jurs Sasa
425.176438.484
Jurs Tasa
328.959340.552
Jurs Tpsa
96.217297.9316
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
70.177872.2345
Shadow Xz
48.813253.1947
Shadow Yz
28.531530.618
Shadow Nu
2.124892.42843
Tcm Name2
LU RONGLU RONG; SHE XIANG; ZI HE CHESHE XIANG
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2892.mol2/TCM_database/2007_3d_all/07383.mol2/TCM_database/2007_3d_all/07384.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/骨碎补/structure/estradiol.mol2
Reference
2, 6582, 658, 5501
Chi V 3 Ch
0
Dipole Mag
0.635110.65023
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
-388.464-412.399
Jurs Dpsa 3
49.566350.6775
Jurs Fnsa 1
0.956820.97025
Jurs Fnsa 2
-1.26523-1.28299
Jurs Fnsa 3
-0.11359-0.1138
Jurs Fpsa 1
0.029740.04317
Jurs Fpsa 2
0.00390.00566
Jurs Fpsa 3
0.001980.00278
Jurs Pnsa 1
406.82425.441
Jurs Pnsa 2
-537.943-562.566
Jurs Pnsa 3
-48.3816-49.8071
Jurs Ppsa 1
13.042418.356
Jurs Ppsa 3
0.870431.18466
Jurs Wnsa 1
172.97186.549
Jurs Wnsa 2
-228.721-246.676
Jurs Wnsa 3
-20.5707-21.8396
Jurs Wpsa 1
5.718887.80452
Jurs Wpsa 3
0.381670.50369
Num Pi Bonds
0
Tcm Name En
AbelmuskGU SUI BUHairy AntIer ; AbeI muskHairy Antler
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
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
0.757
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
2.778412.79253
Shadow Xyfrac
0.696130.70733
Shadow Xzfrac
0.586580.6197
Shadow Yzfrac
0.645370.67847
Strain Energy
15.9632.57
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
13.830513.8816
Shadow Ylength
7.262137.38379
Shadow Zlength
5.695256.53283
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
1
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
Molecular Savol
393.056
Molecule Weight
272.42
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)O
Herb Alias Names
estradiolbeta-Estradiol17beta-Estradiol50-28-2OestradiolDihydrofolliculinEstraceVivelleprogynonDiogynets
Minimized Energy
16.4718.13
Molecular Weight
272.180
Molecular Volume
232.89233.58
Molecular Weight
272.382
Num Macro Chains
0
Molecular Formula
C18H24O2
Molecular Formula
C18H24O2
Molecular Formula
C18H24O2
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
Fda Maximum Daily Dose (Fdamdd)
0.912
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
0.0000011e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.955814
Quantitative Estimate Of Drug Likeness（Qed）
0.757