Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Target: 13Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18650
- Core Entity Id
- 23907
- Source Entity Count
- 1
- Preferred Name
- Estrone
- Name En
- Pubchem Id
- 5870
- Smiles Canonical
- C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O
- Molecular Formula
- C18H22O2
- Molecular Weight
- 270.3720
- Inchikey
- DNXHEGUUPJUMQT-CBZIJGRNSA-N
- Inchi
- InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
- Cas Id
- 53-16-7
- Ob Score
- 53.5610
- Mol Logp
- 3.8174
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7780
- Polar Surface Area
- 37.2900
- Molecular Volume
- 228.4300
- Alogp
- 3.9380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Estrone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Oestrone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Estrone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Estrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Estrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Estrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oestrone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oestrone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oestrone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
estrone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
oestrone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
石榴皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
紫河车;无漏子;椰子;酸石榴;月季石榴;鹿茸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI LIU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
ZI HE CHE;WU LOU ZI;YE ZI;SUAN SHI LIU;YUE JI SHI LIU;LU RONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Human Placenta;Phoenix Date ;Coconut;Pomegranate ;Dwarf Pomegranate;Hairy Antler
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pomegranate Peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
53-16-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
53-16-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Estron
Role
alias
Source
itcmdb_public
Preferred
No
Name
Estron
Role
alias
Source
HERB_v2
Preferred
No
Name
Estrugenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Estrugenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Ketohydroxyestrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ketohydroxyestrin
Role
alias
Source
HERB_v2
Preferred
No
Name
OESTRONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
OESTRONE
Role
alias
Source
HERB_v2
Preferred
No
Name
Theelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theelin
Role
alias
Source
HERB_v2
Preferred
No
Name
Thelykinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thelykinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tokokin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tokokin
Role
alias
Source
HERB_v2
Preferred
No
Name
estrone
Role
alias
Source
HERB_v2
Preferred
No
Name
estrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
folliculin
Role
alias
Source
itcmdb_public
Preferred
No
Name
folliculin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Oestrone石榴皮紫河车;无漏子;椰子;酸石榴;月季石榴;鹿茸SHI LIU PIZI HE CHE;WU LOU ZI;YE ZI;SUAN SHI LIU;YUE JI SHI LIU;LU RONGHuman Placenta;Phoenix Date ;Coconut;Pomegranate ;Dwarf Pomegranate;Hairy AntlerPomegranate Peel53-16-7EstronEstrugenoneKetohydroxyestrinTheelinThelykininTokokinfolliculin
Cross References
Trusted external identifiers retained for this final record.
Cas
53-16-7
Hit
C0057
Herb
HBIN025821HBIN037857
Npass
NPC114161NPC190501
Tcmid
234287386
Tcmsp
MOL010921
Sym Map
SMIT11885SMIT25795
Tcm Id
4497
Pub Chem
5870
Tcmbank
TCMBANKIN053227TCMBANKIN056827TCMBANKIN060110
Etcm Ingredient
estrone
Itcmdb Generated
ITX-INGREDIENT-1B11482B647EITX-INGREDIENT-2EA92F869BC3ITX-INGREDIENT-51094D34EB95ITX-INGREDIENT-F20CE97ECA35
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54643
Jx
1.71443
Jy
1.733
Bic
0.74585
Cic
0.77548
Phi
2.62474
Sic
0.82056
Log D
3.938
Sc 0
20
Sc 1
23
Sc 2
36
Type
Other ingredients
Alog P
3.938
Chi 0
13.9054
Chi 1
9.59317
Chi 2
9.3766
In Ch I
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
Mol Wt
270.372
Pmi X
71.000871.2723
Cas Id
53-16-7
Energy
28.529.11
Sc 3 C
11
Sc 3 P
53
Smiles
C1([H])([H])[C@](C([H])([H])[H])(C(=O)C([H])([H])C2([H])[H])[C@]2([H])[C@]([H])(C([H])([H])C([H])([H])c(c([H])c(O[H])c([H])c3[H])c34)[C@]4([H])C1([H])[H]CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)Oc1([H])c([H])c([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])c4c([H])c1O[H]
Zagreb
118
Chi 3 C
1.87833
Chi 3 P
8.69078
Chi V 0
12.0622
Chi V 1
7.94518
Chi V 2
7.21662
Kappa 1
13.6484
Kappa 2
4.75
Kappa 3
1.96084
Mol Log P
3.817400000000003
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
78.795
Chi 3 Ch
0
Dipole X
-1.80216-2.29442
Dipole Y
-3.40288-3.67707
Dipole Z
-0.013560.01347
Iac Mean
1.22169
In Ch Ikey
DNXHEGUUPJUMQT-CBZIJGRNSA-N
Is Chiral
0
Ob Score
53.56153.56116319
Suppress
0
Tcm Name
石榴皮紫河车;无漏子;椰子;酸石榴;月季石榴;鹿茸
Admet Bbb
0.46
Chi V 3 C
1.33118
Chi V 3 P
6.41914
Es Sum D O
12.261
Es Sum T N
0
E Adj Equ
303.619
E Adj Mag
444.235
Hba Count
1
Hbd Count
1
Iac Total
51.3112
Jurs Rasa
0.77610.77634
Jurs Rncg
0.30581
Jurs Rncs
15.793715.9903
Jurs Rpcg
0.56245
Jurs Rpcs
1.630161.76601
Jurs Rpsa
0.223650.22389
Jurs Sasa
430.704432.126
Jurs Tasa
334.272335.48
Jurs Tpsa
96.431596.6458
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
71.763971.8401
Shadow Xz
47.148747.3024
Shadow Yz
28.679928.7807
Shadow Nu
2.367942.36924
Tcm Name2
SHI LIU PIZI HE CHE;WU LOU ZI;YE ZI;SUAN SHI LIU;YUE JI SHI LIU;LU RONG
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/2896.mol2/TCM_database/2003_3d_all/6462.mol2
Reference
6, 658, 5501, 55056658
Chi V 3 Ch
0
Dipole Mag
4.094964.10414
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
9.665
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5801
Kappa 2 Am
4.17284
Kappa 3 Am
1.6739
Num Hdonors
1
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
1
Es Count T N
0
Es Sum Aa Ch
5.897
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.165
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.511
Es Sum S Ch3
2.217
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-331.678-333.583
Jurs Dpsa 3
44.563744.6221
Jurs Fnsa 1
0.885040.88597
Jurs Fnsa 2
-1.0445-1.04561
Jurs Fnsa 3
-0.10051-0.10059
Jurs Fpsa 1
0.114020.11495
Jurs Fpsa 2
0.028090.02832
Jurs Fpsa 3
0.002750.00288
Jurs Pnsa 1
381.191382.854
Jurs Pnsa 2
-449.87-451.833
Jurs Pnsa 3
-43.322-43.4295
Jurs Ppsa 1
49.271349.5129
Jurs Ppsa 3
1.192571.24164
Jurs Wnsa 1
164.18165.441
Jurs Wnsa 2
-193.761-195.249
Jurs Wnsa 3
-18.659-18.767
Jurs Wpsa 1
21.291421.3254
Jurs Wpsa 3
0.515340.53478
Num Pi Bonds
0
Tcm Name En
Human Placenta;Phoenix Date ;Coconut;Pomegranate ;Dwarf Pomegranate;Hairy AntlerPomegranate Peel
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
6.343
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.885
Es Sum Sss Nh
0
Es Sum Ssss C
-0.033
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
3.938
Admet Ext Ppb
6.60872
Drug Likeness
0.778
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
1
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
22
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
2.820992.82276
Shadow Xyfrac
0.70480.70938
Shadow Xzfrac
0.59820.60019
Shadow Yzfrac
0.669690.67059
Strain Energy
15.816.48
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
270.162
Molecular Sasa
451.641
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.661513.6647
Shadow Ylength
7.412927.4514
Shadow Zlength
5.767515.76932
Admet Bbb Level
1
Isomeric Smiles
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
Molecular Savol
391.274
Molecule Weight
270.4
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.5419
Admet Solubility
-5.051
Canonical Smiles
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
Herb Alias Names
53-16-7folliculinOESTRONETheelinThelykininKetohydroxyestrinEstrugenoneEstronTokokin
Minimized Energy
12.6312.7
Molecular Weight
270.160
Molecular Volume
228.43230.83
Molecular Weight
270.366270.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H22O2
Molecular Formula
C18H22O2
Molecular Formula
C18H22O2
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
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.515
Admet Ext Hepatotoxic
-5.00212
Admet Unknown Alog P98
0
Molecular Surface Area
266.16
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
0.174
Admet Ext Ppb Applicability#Md
8.39112
Fda Maximum Daily Dose (Fdamdd)
0.910
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.0299
Admet Ext Ppb Applicability#Mdpvalue
0.999853
Molecular Fractional Polar Surface Area
0.14
Admet Ext Hepatotoxic Applicability#Md
8.58374
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000002
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.665895
Quantitative Estimate Of Drug Likeness（Qed）
0.778