Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Reference: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15320
- Core Entity Id
- 20196
- Source Entity Count
- 1
- Preferred Name
- Coumestrol
- Name En
- Pubchem Id
- 5281707
- Smiles Canonical
- C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O
- Molecular Formula
- C15H8O5
- Molecular Weight
- 268.2240
- Inchikey
- ZZIALNLLNHEQPJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
- Isomeric Smiles
- C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O
- Cas Id
- 479-13-0
- Ob Score
- 32.4870
- Mol Logp
- 3.1036
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4790
- Polar Surface Area
- 79.9000
- Molecular Volume
- 185.9000
- Alogp
- 3.0610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coumestrol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coumestrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coumestrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coumestrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
coumestrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(2,4-Dihydroxyphenyl)-6-hydroxy-3-benzofurancarboxylic Acid
Role
alias
Source
TCMBank
Preferred
No
Name
27883_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
27885_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one #
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-Dihydroxy-6H-benzofuro[3,2-c]-[1]benzopyran-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-Dihydroxy-benzo[4,5]furo[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-Dihydroxycoumestan
Role
alias
Source
HERB_v2
Preferred
No
Name
3,9-Dihydroxycoumestan
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-Dihydroxycoumestan
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,9-bis(oxidanyl)-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-6-benzofurano[3,2-c]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxy-[1]benzoxolo[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxybenzo[d]chromeno[4,3-b]furan-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxybenzofurano[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,9-dihydroxybenzofuro[3,2-c]chromen-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-, delta-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-, delta-lactone (6CI)
Role
alias
Source
TCMBank
Preferred
No
Name
3-Benzofurancarboxylic acid,4-dihydroxyphenyl)-6-hydroxy-, .delta.-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
479-13-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-13-0
Role
alias
Source
TCMBank
Preferred
No
Name
479-13-0
Role
alias
Source
HERB_v2
Preferred
No
Name
4CN-2508
Role
alias
Source
TCMBank
Preferred
No
Name
5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-19-06-00405 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihdyroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Benzofuro[3, 3,9-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
6H-Benzofuro[3,2-c][1]benzopyran-6-one,3,9-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
7,12-Dihydroxycoumestan
Role
alias
Source
TCMBank
Preferred
No
Name
7,12-Dihydroxycoumestan
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,12-Dihydroxycoumestan
Role
alias
Source
HERB_v2
Preferred
No
Name
A-Lactone
Role
alias
Source
TCMBank
Preferred
No
Name
A1-00298
Role
alias
Source
TCMBank
Preferred
No
Name
A827386
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYXV
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS011954
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028111776
Role
alias
Source
TCMBank
Preferred
No
Name
AN-6463
Role
alias
Source
TCMBank
Preferred
No
Name
API0002121
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM23451
Role
alias
Source
TCMBank
Preferred
No
Name
BIDD:ER0114
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0266702
Role
alias
Source
TCMBank
Preferred
No
Name
C-16836
Role
alias
Source
TCMBank
Preferred
No
Name
C10205
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-479-13-0
Role
alias
Source
TCMBank
Preferred
No
Name
CC-25990
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-35536
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-36200
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7311
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 7311
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7311
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3908
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL30707
Role
alias
Source
TCMBank
Preferred
No
Name
CS-6343
Role
alias
Source
TCMBank
Preferred
No
Name
CTK8F8799
Role
alias
Source
TCMBank
Preferred
No
Name
Coumesterol
Role
alias
Source
TCMBank
Preferred
No
Name
Coumestrol
Role
alias
Source
TCMBank
Preferred
No
Name
Coumestrol, >=95.0% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Coumestrol, BioReagent, suitable for fluorescence, >=97.5% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Cumestrol
Role
alias
Source
TCMBank
Preferred
No
Name
Cumoesterol
Role
alias
Source
TCMBank
Preferred
No
Name
Cumoesterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cumoesterol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cumoestrol
Role
alias
Source
TCMBank
Preferred
No
Name
Cumoestrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cumoestrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cumostrol
Role
alias
Source
TCMBank
Preferred
No
Name
Cumostrol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cumostrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D02DML
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_2399
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_22399
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_76572
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID6022399
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-525-6
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0603177
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2235B05
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3374A07
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N2335
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12090018
Role
alias
Source
TCMBank
Preferred
No
Name
LS-35394
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00016885
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000069446
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000738006
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-846-031
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00018124-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00018124-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00018124-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00018124-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00018124-05
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00018124-06
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00023462-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00023462-04
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257586-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001863
Role
alias
Source
TCMBank
Preferred
No
Name
NCIMech_000078
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 22842
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 22842
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC22842
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_222511
Role
alias
Source
TCMBank
Preferred
No
Name
S00280
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL22012
Role
alias
Source
TCMBank
Preferred
No
Name
SMP2_000163
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000059001
Role
alias
Source
TCMBank
Preferred
No
Name
ST50320052
Role
alias
Source
TCMBank
Preferred
No
Name
ST5320052
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_200032
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-V7NW98OB34
Role
alias
Source
TCMBank
Preferred
No
Name
US8552057, 3
Role
alias
Source
TCMBank
Preferred
No
Name
V0359
Role
alias
Source
TCMBank
Preferred
No
Name
V7NW98OB34
Role
alias
Source
TCMBank
Preferred
No
Name
VZ31590
Role
alias
Source
TCMBank
Preferred
No
Name
ZB000278
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00001219
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1219
Role
alias
Source
TCMBank
Preferred
No
Name
ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
菠菜;草莓车轴草;药用蒲公英;葛根;三消草;苜蓿;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BO CAI;CAO MEI CHE ZHOU CAO;YAO YONG PU GONG YING;GE GEN;SAN XIAO CAO;MU XU;Bituminaria morisiana
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Spinish;Strawberry Clover;Officinal Dandelion;Lobed Kudzuvine Root;White Clover;AIfaIfa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(2,4-Dihydroxyphenyl)-6-hydroxy-3-benzofurancarboxylic Acid27883_FLUKA27885_FLUKA3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one #3,9-Dihydroxy-6H-benzofuro[3,2-c]-[1]benzopyran-6-one3,9-Dihydroxy-benzo[4,5]furo[3,2-c]chromen-6-one3,9-Dihydroxycoumestan3,9-bis(oxidanyl)-[1]benzofuro[3,2-c]chromen-6-one3,9-dihydroxy-6-benzofurano[3,2-c]chromenone3,9-dihydroxy-[1]benzofuro[3,2-c]chromen-6-one3,9-dihydroxy-[1]benzoxolo[3,2-c]chromen-6-one3,9-dihydroxybenzo[d]chromeno[4,3-b]furan-6-one3,9-dihydroxybenzofurano[3,2-c]chromen-6-one3,9-dihydroxybenzofuro[3,2-c]chromen-6-one3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-, delta-lactone3-Benzofurancarboxylic acid, 2-(2,4-dihydroxyphenyl)-6-hydroxy-, delta-lactone (6CI)3-Benzofurancarboxylic acid,4-dihydroxyphenyl)-6-hydroxy-, .delta.-lactone479-13-04CN-25085,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one5-19-06-00405 (Beilstein Handbook Reference)6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihdyroxy-6H-Benzofuro[3, 3,9-dihydroxy-6H-Benzofuro[3,2-c][1]benzopyran-6-one,3,9-dihydroxy-7,12-DihydroxycoumestanA-LactoneA1-00298A827386AC1NQYXVAIDS011954AKOS028111776AN-6463API0002121BDBM23451BIDD:ER0114BRN 0266702C-16836C10205CAS-479-13-0CC-25990CCG-35536CCG-36200CCRIS 7311CHEBI:3908CHEMBL30707CS-6343CTK8F8799CoumesterolCoumestrol, >=95.0% (HPLC)Coumestrol, BioReagent, suitable for fluorescence, >=97.5% (HPLC)CumestrolCumoesterolCumoestrolCumostrolD02DMLDSSTox_CID_2399DSSTox_GSID_22399DSSTox_RID_76572DTXSID6022399EINECS 207-525-6FT-0603177HMS2235B05HMS3374A07HY-N2335LMPK12090018LS-35394MFCD00016885MLS000069446MLS000738006MolPort-003-846-031NCGC00018124-01NCGC00018124-02NCGC00018124-03NCGC00018124-04NCGC00018124-05NCGC00018124-06NCGC00023462-03NCGC00023462-04NCGC00257586-01NCI60_001863NCIMech_000078NSC 22842NSC22842Oprea1_222511S00280SCHEMBL22012SMP2_000163SMR000059001ST50320052ST5320052Tox21_200032UNII-V7NW98OB34US8552057, 3V0359V7NW98OB34VZ31590ZB000278ZINC00001219ZINC1219ZZIALNLLNHEQPJ-UHFFFAOYSA-N菠菜;草莓车轴草;药用蒲公英;葛根;三消草;苜蓿;BO CAI;CAO MEI CHE ZHOU CAO;YAO YONG PU GONG YING;GE GEN;SAN XIAO CAO;MU XU;Bituminaria morisianaSpinish;Strawberry Clover;Officinal Dandelion;Lobed Kudzuvine Root;White Clover;AIfaIfa
Cross References
Trusted external identifiers retained for this final record.
Cas
479-13-0
Hit
C1260
Herb
HBIN021620
Npass
NPC41326
Tcmid
4190
Tcmsp
MOL012976
Sym Map
SMIT00851
Tcm Id
12722127231452614527145281452914530148901489115589180045451
Pub Chem
5281707
Tcmbank
TCMBANKIN012700TCMBANKIN055516
Etcm Ingredient
Coumestrol
Itcmdb Generated
ITX-INGREDIENT-71841F0B4E28ITX-INGREDIENT-5A07A8B3E940
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68418
Jx
2.02345
Jy
2.12196
Bic
0.73683
Cic
0.63774
Phi
2.14075
Sic
0.85243
Log D
2.739
Sc 0
20
Sc 1
23
Sc 2
35
Type
Other ingredients
Alog P
3.061
Chi 0
13.853
Chi 1
9.63103
Chi 2
9.37421
In Ch I
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
Mol Wt
268.2239999999999
Pmi X
81.952
Cas Id
479-13-0
Energy
59.8
Sc 3 C
9
Sc 3 P
50
Smiles
C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O
Zagreb
116
Chi 3 C
1.66574
Chi 3 P
8.05206
Chi V 0
10.0833
Chi V 1
5.9439
Chi V 2
4.55663
Kappa 1
13.6484
Kappa 2
5.0253
Kappa 3
2.2032
Mol Log P
3.103600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.548
Chi 3 Ch
0
Dipole X
-2.40064
Dipole Y
-0.98226
Dipole Z
-0.00068
Iac Mean
1.4426
In Ch Ikey
ZZIALNLLNHEQPJ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.48732.48702932.48702929
Suppress
0
Tcm Name
菠菜;草莓车轴草;药用蒲公英;葛根;三消草;苜蓿;
Admet Bbb
-0.48
Chi V 3 C
0.56645
Chi V 3 P
3.29021
Es Sum D O
12.093
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
3
Hbd Count
2
Iac Total
40.3929
Jurs Rasa
0.53704
Jurs Rncg
0.20951
Jurs Rncs
10.865
Jurs Rpcg
0.33704
Jurs Rpcs
3.17477
Jurs Rpsa
0.46295
Jurs Sasa
412.405
Jurs Tasa
221.48
Jurs Tpsa
190.925
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
72.4859
Shadow Xz
40.4892
Shadow Yz
21.3826
Shadow Nu
4.25323
Tcm Name2
BO CAI;CAO MEI CHE ZHOU CAO;YAO YONG PU GONG YING;GE GEN;SAN XIAO CAO;MU XU;Bituminaria morisiana
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1694.mol2
Reference
2, 658, 660
Chi V 3 Ch
0
Dipole Mag
2.59381
Es Sum Aa N
0
Es Sum Aa O
5.665
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
18.923
Es Sum Ss O
5.214
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.3645
Kappa 2 Am
3.76745
Kappa 3 Am
1.55121
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
1
Es Count T N
0
Es Sum Aa Ch
9.017
Es Sum Aa Nh
0
Es Sum Aaa C
0.994
Es Sum Aas C
1.63
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.54
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-288.26
Jurs Dpsa 3
70.1014
Jurs Fnsa 1
0.84948
Jurs Fnsa 2
-1.46301
Jurs Fnsa 3
-0.15314
Jurs Fpsa 1
0.15051
Jurs Fpsa 2
0.13451
Jurs Fpsa 3
0.01684
Jurs Pnsa 1
350.332
Jurs Pnsa 2
-603.35
Jurs Pnsa 3
-63.1552
Jurs Ppsa 1
62.0722
Jurs Ppsa 3
6.94622
Jurs Wnsa 1
144.479
Jurs Wnsa 2
-248.824
Jurs Wnsa 3
-26.0455
Jurs Wpsa 1
25.5989
Jurs Wpsa 3
2.86465
Num Pi Bonds
0
Tcm Name En
Spinish;Strawberry Clover;Officinal Dandelion;Lobed Kudzuvine Root;White Clover;AIfaIfa
Admet Psa 2 D
80.416
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.061
Admet Ext Ppb
-0.275887
Drug Likeness
0.479
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
6
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
0
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
5
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
20
Organic Count
20
Rad Of Gyration
3.21188
Shadow Xyfrac
0.62876
Shadow Xzfrac
0.82343
Shadow Yzfrac
0.78888
Strain Energy
36.98
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
268.037
Molecular Sasa
416.918
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4615
Shadow Ylength
7.97168
Shadow Zlength
3.40011
Admet Bbb Level
2
Isomeric Smiles
C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O
Molecular Savol
376.102
Molecule Weight
268.23
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.19484
Admet Solubility
-4.3
Canonical Smiles
C1=CC2=C(C=C1O)OC3=C2C(=O)OC4=C3C=CC(=C4)O
Herb Alias Names
479-13-0CumoestrolCumoesterolCumostrol3,9-Dihydroxy-6H-[1]benzofuro[3,2-c]chromen-6-one3,9-Dihydroxycoumestan7,12-DihydroxycoumestanNSC 22842CCRIS 7311
Minimized Energy
22.82
Molecular Weight
268.040
Molecular Volume
185.9
Molecular Weight
268.22
Molecule Formula
C15H8O5
Num Macro Chains
0
Molecular Formula
C15H8O5
Molecular Formula
C15H8O5
Molecular Formula
C15H8O5
Num Rotatable Bonds
0
Num Aromatic Bonds
16
Num Aromatic Rings
3
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
137.263
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.085
Admet Ext Hepatotoxic
7.38425
Admet Unknown Alog P98
0
Molecular Surface Area
232.83
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
5
Molecular Polar Surface Area
79.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.329
Admet Ext Ppb Applicability#Md
12.2716
Fda Maximum Daily Dose (Fdamdd)
0.916
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3421
Admet Ext Ppb Applicability#Mdpvalue
0.049472
Molecular Fractional Polar Surface Area
0.343
Admet Ext Hepatotoxic Applicability#Md
11.1792
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001389
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003451
Quantitative Estimate Of Drug Likeness（Qed）
0.479