Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27955
- Core Entity Id
- 34258
- Source Entity Count
- 1
- Preferred Name
- Wikstromol
- Name En
- Pubchem Id
- 321311
- Smiles Canonical
- COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O
- Molecular Formula
- C20H22O7
- Molecular Weight
- 374.3890
- Inchikey
- ZITBJWXLODLDRH-JLTOFOAXSA-N
- Inchi
- InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O
- Cas Id
- 34444-37-6
- Ob Score
- 5.9500
- Mol Logp
- 1.8043
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6620
- Polar Surface Area
- 105.4500
- Molecular Volume
- 300.8100
- Alogp
- 2.6530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+ )-Wikstromol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Nortrachelogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-Nortrachelogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-nortrachelogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-wikstromol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-wikstromol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nortrachelogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nortrachelogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Wikstromol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Wikstromol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
了哥王根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
了哥王根;瑞香花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
日本络石
Role
TCM_name
Source
TCMBank
Preferred
No
Name
瑞香花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAO GE WANG GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
LIAO GE WANG GEN;RUI XIANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
RI BEN LUO SHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
RUI XIANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Stringbush Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Japanese Star Jasmine*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Nortrachelogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(- )-nortrachelogenin
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Nortrachelogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Wikstromol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Wikstromol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-3beta,4alpha-Bis(3-methoxy-4-hydroxybenzyl)-3-hydroxytetrahydrofuran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-3beta,4alpha-Bis(3-methoxy-4-hydroxybenzyl)-3-hydroxytetrahydrofuran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R-cis)-Dihydro-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-3-hydroxy-2(3H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R-cis)-Dihydro-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-3-hydroxy-2(3H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4R)-3-hydroxy-3,4-bis(4-hydroxy-3-methoxy-benzyl)tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2-tetrahydrofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-FURANONE, DIHYDRO-3-HYDROXY-3,4-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-, (3R,4R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-FURANONE, DIHYDRO-3-HYDROXY-3,4-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-, (3R,4R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Furanone, dihydro-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-3-hydroxy-, (3R-cis)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Furanone, dihydro-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-3-hydroxy-, (3R-cis)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(3H)-Furanone, dihydro-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
34444-37-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
34444-37-6
Role
alias
Source
HERB_v2
Preferred
No
Name
5HG1T9G09U
Role
alias
Source
itcmdb_public
Preferred
No
Name
5HG1T9G09U
Role
alias
Source
HERB_v2
Preferred
No
Name
61521-74-2
Role
alias
Source
HERB_v2
Preferred
No
Name
61521-74-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
B641599K027
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:7639
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7639
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenzylbutyrolactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenzylbutyrolactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibenzylbutyrolactone
Role
alias
Source
TCMBank
Preferred
No
Name
Dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-2(3H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-2(3H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 271296
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 271296
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC271296
Role
alias
Source
TCMBank
Preferred
No
Name
NSC698802
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC698802
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinopalustrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinopalustrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL874637
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL874637
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5HG1T9G09U
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5HG1T9G09U
Role
alias
Source
HERB_v2
Preferred
No
Name
WIKSTROEMIA FOETIDA B641599K027
Role
alias
Source
TCMBank
Preferred
No
Name
WIKSTROEMIA FOETIDA B641599K027
Role
alias
Source
HERB_v2
Preferred
No
Name
WIKSTROEMIA FOETIDA B641599K027
Role
alias
Source
itcmdb_public
Preferred
No
Name
wikstromol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+ )-Wikstromol(+)-Nortrachelogenin(+)-wikstromolNortrachelogenin了哥王根了哥王根;瑞香花日本络石瑞香花LIAO GE WANG GENLIAO GE WANG GEN;RUI XIANG HUARI BEN LUO SHIRUI XIANG HUAIndian Stringbush RootJapanese Star Jasmine*(- )-nortrachelogenin(-)-Nortrachelogenin(-)-Wikstromol(3R)-3beta,4alpha-Bis(3-methoxy-4-hydroxybenzyl)-3-hydroxytetrahydrofuran-2-one(3R,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one(3R-cis)-Dihydro-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-3-hydroxy-2(3H)-furanone(3S,4R)-3-hydroxy-3,4-bis(4-hydroxy-3-methoxy-benzyl)tetrahydrofuran-2-one(3S,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one(3S,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2-tetrahydrofuranone(3S,4R)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one2(3H)-FURANONE, DIHYDRO-3-HYDROXY-3,4-BIS((4-HYDROXY-3-METHOXYPHENYL)METHYL)-, (3R,4R)-2(3H)-Furanone, dihydro-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-3-hydroxy-, (3R-cis)-2(3H)-Furanone, dihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-2(3H)-Furanone, dihydro-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-3-Hydroxy-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one34444-37-65HG1T9G09U61521-74-2B641599K027CHEBI:7639DibenzylbutyrolactoneDihydro-3-hydroxy-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-2(3H)-furanoneNSC 271296NSC271296NSC698802PinopalustrinSCHEMBL874637UNII-5HG1T9G09UWIKSTROEMIA FOETIDA B641599K027
Cross References
Trusted external identifiers retained for this final record.
Cas
34444-37-6
Herb
HBIN037396HBIN037397HBIN037399HBIN048251HBIN048252
Npass
NPC144498NPC253481NPC33090
Tcmid
15796157973172732227326553417234175
Tcmsp
MOL000532MOL011123
Sym Map
SMIT03106SMIT12059SMIT19394SMIT19605
Tcm Id
122208959830
Pub Chem
32131139484647975699938
Tcmbank
TCMBANKIN020539TCMBANKIN037377TCMBANKIN048187TCMBANKIN056801TCMBANKIN061626
Etcm Ingredient
(+)-NortrachelogeninNortrachelogenin
Itcmdb Generated
ITX-INGREDIENT-2E008EA6DDC5ITX-INGREDIENT-4A78F6E1AEC5ITX-INGREDIENT-5F9EBD6E8418ITX-INGREDIENT-6FCA228942DEITX-INGREDIENT-A3572713CDB0ITX-INGREDIENT-EB909C4A7E8AITX-INGREDIENT-F9826F80F40B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83803
Jx
1.77434
Jy
1.86606
Bic
0.74237
Cic
0.91684
Phi
5.70918
Sic
0.80717
Log D
2.642
Sc 0
27
Sc 1
29
Sc 2
42
Type
Other ingredients
Alog P
2.653
Chi 0
19.6041
Chi 1
12.8676
Chi 2
11.7703
In Ch I
InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m0/s1InChI=1S/C20H22O7/c1-25-17-8-12(3-5-15(17)21)7-14-11-27-19(23)20(14,24)10-13-4-6-16(22)18(9-13)26-2/h3-6,8-9,14,21-22,24H,7,10-11H2,1-2H3/t14-,20-/m1/s1
Mol Wt
374.389
Pmi X
234.928306.499
Cas Id
34444-37-6
Energy
62.5168.68
Sc 3 C
12
Sc 3 P
56
Smiles
COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)Oc1(OC([H])([H])[H])c([H])c(C([H])([H])[C@]2([C@]([H])(C([H])([H])c3c([H])c([H])c(O[H])c(OC([H])([H])[H])c3[H])C([H])([H])OC2=O)O[H])c([H])c([H])c1O[H]c1([H])c(C([H])([H])[C@@]2(C([H])([H])OC(=O)[C@]2(C([H])([H])c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])O[H])[H])c([H])c([H])c(O[H])c1OC([H])([H])[H]
Zagreb
142
Chi 3 C
2.25421
Chi 3 P
10.3438
Chi V 0
15.1374
Chi V 1
8.48438
Chi V 2
6.61294
Kappa 1
21.7027
Kappa 2
9.21201
Kappa 3
4.77551
Mol Log P
1.8043
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
96.515
Chi 3 Ch
0
Dipole X
1.405452.12782
Dipole Y
-5.49225-8.10154
Dipole Z
-0.887970.23475
Iac Mean
1.44741
In Ch Ikey
ZITBJWXLODLDRH-JLTOFOAXSA-NZITBJWXLODLDRH-UHFFFAOYSA-NZITBJWXLODLDRH-XOBRGWDASA-N
Is Chiral
0
Ob Score
5.9499867695.9499875.95
Suppress
01
Tcm Name
了哥王根了哥王根;瑞香花日本络石瑞香花
Chi V 3 C
1.00561
Chi V 3 P
4.88846
Es Sum D O
12.282
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
4
Hbd Count
2
Iac Total
70.9232
Jurs Rasa
0.587790.59993
Jurs Rncg
0.1406
Jurs Rncs
4.12797
Jurs Rpcg
0.27971
Jurs Rpcs
1.216061.4863
Jurs Rpsa
0.400060.4122
Jurs Sasa
515.715569.923
Jurs Tasa
309.395334.997
Jurs Tpsa
206.32234.926
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
101.95989.3414
Shadow Xz
56.732759.1471
Shadow Yz
36.033447.663
Shadow Nu
1.780753.00468
Tcm Name2
LIAO GE WANG GENLIAO GE WANG GEN;RUI XIANG HUARI BEN LUO SHIRUI XIANG HUA
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/6394.mol2/TCM_database/2003_3d_all/8956.mol2/TCM_database/2007_3d_all/15805.mol2/TCM_database/2007_3d_all/15806.mol2
Reference
15211521, 45265658
Chi V 3 Ch
0
Dipole Mag
5.738348.37959
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
30.53
Es Sum Ss O
15.326
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.6266
Kappa 2 Am
7.85402
Kappa 3 Am
3.93419
Num Hdonors
3
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.557
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.03
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.676
Es Sum S Ch3
2.882
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-151.01-186.379
Jurs Dpsa 3
81.952393.4912
Jurs Fnsa 1
0.64640.66351
Jurs Fnsa 2
-1.74059-1.78664
Jurs Fnsa 3
-0.13925-0.14534
Jurs Fpsa 1
0.336480.35359
Jurs Fpsa 2
0.353360.37132
Jurs Fpsa 3
0.01870.01966
Jurs Pnsa 1
333.363378.151
Jurs Pnsa 2
-1018.25-897.644
Jurs Pnsa 3
-71.8105-82.8324
Jurs Ppsa 1
182.352191.772
Jurs Ppsa 3
10.141910.6589
Jurs Wnsa 1
171.92215.517
Jurs Wnsa 2
-462.928-580.322
Jurs Wnsa 3
-37.0337-47.2081
Jurs Wpsa 1
109.29594.0418
Jurs Wpsa 3
5.230326.07473
Num Pi Bonds
0
Tcm Name En
Indian Stringbush RootIndian Stringbush RootJapanese Star Jasmine*
Admet Psa 2 D
106.537
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
3
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.49
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.474
Es Sum Sss Nh
0
Es Sum Ssss C
-1.702
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
3
Admet Alog P98
2.653
Admet Ext Ppb
-0.31385
Drug Likeness
0.662
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
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
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
7
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
2.767093.8089
Shadow Xyfrac
0.619510.67749
Shadow Xzfrac
0.654470.68384
Shadow Yzfrac
0.643630.65785
Strain Energy
43.0944.04
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
374.137
Molecular Sasa
573.364
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.154616.4786
Shadow Ylength
10.84949.9874
Shadow Zlength
5.484296.82553
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)OCOC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@]2(CC3=CC(=C(C=C3)O)OC)O)OCOC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)O
Molecular Savol
503.412
Molecule Weight
374.42
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.30986
Admet Solubility
-3.341
Canonical Smiles
COC1=C(C=CC(=C1)CC2COC(=O)C2(CC3=CC(=C(C=C3)O)OC)O)O
Herb Alias Names
34444-37-6Pinopalustrin(-)-Nortrachelogenin(-)-Wikstromol(-)-WikstromolNSC 271296NSC698802(3S,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-oneSCHEMBL874637CHEBI:7639
Minimized Energy
19.4224.64
Molecular Weight
374.140
Molecular Volume
300.81302.18
Molecular Weight
374.384374.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3106.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.335
Admet Ext Hepatotoxic
-5.17167
Admet Unknown Alog P98
0
Molecular Surface Area
376.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
105.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.293
Admet Ext Ppb Applicability#Md
12.5882
Fda Maximum Daily Dose (Fdamdd)
0.1730.472
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.6897
Admet Ext Ppb Applicability#Mdpvalue
0.020751
Molecular Fractional Polar Surface Area
0.279
Admet Ext Hepatotoxic Applicability#Md
10.2972
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.045267
Quantitative Estimate Of Drug Likeness（Qed）
0.662