Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Reference: 2Target: 14Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19372
- Core Entity Id
- 24713
- Source Entity Count
- 1
- Preferred Name
- Rengyol
- Name En
- Pubchem Id
- 12314161
- Smiles Canonical
- COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@@H]3c2ccc(OC)c(OC)c2)ccc1O
- Molecular Formula
- C21H24O6
- Molecular Weight
- 160.2130
- Inchikey
- CPJKKWDCUOOTEW-RPQNVMPDSA-N
- Inchi
- InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21+/m1/s1
- Isomeric Smiles
- C1CC(CCC1O)(CCO)O
- Cas Id
- 101489-38-7
- Ob Score
- 10.7900
- Mol Logp
- 0.0348
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5340
- Polar Surface Area
- 66.3800
- Molecular Volume
- 302.8600
- Alogp
- 2.4090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Forsythinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isorengyol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phillygenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Rengyol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Phillygenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-Phillygenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Phillygenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(-)-phillygenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
FORSYTHINOL
Role
preferred
Source
TCMBank
Preferred
Yes
Name
FORSYTHINOL
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Forsythinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Forsythinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Forsythinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isorengyol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isorengyol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isorengyol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isorengyol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phillygenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rengyol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rengyol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rengyol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rengyol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rengyol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
isorengyol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
铜罗汉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TONG LUO HAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Forsythia suspense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Phillygenin
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Phillygenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-SYLVATESMIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4S)-1-(2-HYDROXYETHYL)CYCLOHEXANE-1,4-DIOL
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S,4S)-1-(2-HYDROXYETHYL)CYCLOHEXANE-1,4-DIOL
Role
alias
Source
TCMBank
Preferred
No
Name
1,1-(2-hydroxyethyl)-, cis
Role
alias
Source
TCMBank
Preferred
No
Name
1,1-(2-hydroxyethyl)-, cis
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,4-Cyclohexanediol,1-(2-hydroxyethyl)-, cis
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,4-Cyclohexanediol,1-(2-hydroxyethyl)-, cis
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2-Hydroxyethyl)-1,4-cyclohexanediol
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2-Hydroxyethyl)-1,4-cyclohexanediol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-(2-Hydroxyethyl)-1alpha,4alpha-cyclohexanediol
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2-Hydroxyethyl)-1alpha,4alpha-cyclohexanediol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-(2-Hydroxyethyl)-1alpha,4beta-cyclohexanediol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-(2-Hydroxyethyl)-1alpha,4beta-cyclohexanediol
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2-hydroxyethyl)cyclohexane-1,4-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-hydroxyethyl)cyclohexane-1,4-diol
Role
alias
Source
TCMBank
Preferred
No
Name
1-(2-hydroxyethyl)cyclohexane-1,4-diol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-(2-hydroxyethyl)cyclohexane-1,4-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
101489-38-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
101489-38-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3R,3aS,6R,6aS)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3R,3aS,6R,6aS)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-39-8
Role
alias
Source
HERB_v2
Preferred
No
Name
487-39-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
886IAL08GN
Role
alias
Source
HERB_v2
Preferred
No
Name
886IAL08GN
Role
alias
Source
itcmdb_public
Preferred
No
Name
93675-85-5
Role
alias
Source
HERB_v2
Preferred
No
Name
93675-85-5
Role
alias
Source
TCMBank
Preferred
No
Name
93675-85-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
93675-85-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
95404-51-6
Role
alias
Source
HERB_v2
Preferred
No
Name
95404-51-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L7NB3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L7NB3
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q77Z9
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q77Z9
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS032948445
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS032948445
Role
alias
Source
TCMBank
Preferred
No
Name
BG00904250
Role
alias
Source
TCMBank
Preferred
No
Name
BG00904250
Role
alias
Source
SymMap_v2
Preferred
No
Name
C17527
Role
alias
Source
TCMBank
Preferred
No
Name
C17527
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:81160
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81160
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:81160
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81160
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2003988
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2003988
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK8A3664
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK8A3664
Role
alias
Source
TCMBank
Preferred
No
Name
Cis-1-(2-Hydroxyethyl)-1,4-cyclohexanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cis-1-(2-Hydroxyethyl)-1,4-cyclohexanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epipinoresinol methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Epipinoresinol methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Forsythigenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Forsythigenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Forsythinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Forsythinol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Forsythinol
Role
alias
Source
TCMBank
Preferred
No
Name
Forsythinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-035-706-094
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-035-706-094
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCI60_009336
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCI60_009336
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-628867
Role
alias
Source
TCMBank
Preferred
No
Name
NSC628867
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC628867
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC628867
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylpinoresinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylpinoresinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Phillygenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phillygenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Rengyol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rengyol
Role
alias
Source
TCMBank
Preferred
No
Name
Rengyol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Rengyol
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13619428
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL13619428
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL3899125
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL3899125
Role
alias
Source
TCMBank
Preferred
No
Name
Sylvatesmin
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-1-(2-Hydroxyethyl)-1,4-cyclohexanediol
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-1-(2-Hydroxyethyl)-1,4-cyclohexanediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
W1893
Role
alias
Source
TCMBank
Preferred
No
Name
W1893
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC100059389
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC100059389
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1620142
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1620142
Role
alias
Source
TCMBank
Preferred
No
Name
isorengyol
Role
alias
Source
HERB_v2
Preferred
No
Name
isorengyol
Role
alias
Source
itcmdb_public
Preferred
No
Name
rengyoside A_qt
Role
alias
Source
TCMBank
Preferred
No
Name
trans-1-(2'-hydroxyethyl)cyclohexane-1,4-glycol
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
ForsythinolIsorengyolPhillygenin(-)-Phillygenin连翘铜罗汉TONG LUO HANForsythia suspense(+)-Phillygenin(+)-SYLVATESMIN(1S,4S)-1-(2-HYDROXYETHYL)CYCLOHEXANE-1,4-DIOL1,1-(2-hydroxyethyl)-, cis1,4-Cyclohexanediol,1-(2-hydroxyethyl)-, cis1-(2-Hydroxyethyl)-1,4-cyclohexanediol1-(2-Hydroxyethyl)-1alpha,4alpha-cyclohexanediol1-(2-Hydroxyethyl)-1alpha,4beta-cyclohexanediol1-(2-hydroxyethyl)cyclohexane-1,4-diol101489-38-74-[(3R,3aS,6R,6aS)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol4-[(3S,3aR,6R,6aR)-6-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol487-39-8886IAL08GN93675-85-595404-51-6AC1L7NB3AC1Q77Z9AKOS032948445BG00904250C17527CHEBI:81160CHEMBL2003988CTK8A3664Cis-1-(2-Hydroxyethyl)-1,4-cyclohexanediolEpipinoresinol methyl etherForsythigenolMolPort-035-706-094NCI60_009336NSC-628867NSC628867O-MethylpinoresinolPhillygenolSCHEMBL13619428SCHEMBL3899125SylvatesminTrans-1-(2-Hydroxyethyl)-1,4-cyclohexanediolW1893ZINC100059389ZINC1620142rengyoside A_qttrans-1-(2'-hydroxyethyl)cyclohexane-1,4-glycol2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
101489-38-7487-39-893675-85-5
Herb
HBIN026697HBIN031111HBIN039541HBIN039542HBIN042072
Npass
NPC213368
Tcmid
17129174041859937610
Tcmsp
MOL003295MOL003322MOL003325MOL003330MOL003342
Sym Map
SMIT00531SMIT01564SMIT05391SMIT05412SMIT05418SMIT05428
Tcm Id
1800
Pub Chem
1231416130835903637074166098
Tcmbank
TCMBANKIN016286TCMBANKIN027462TCMBANKIN034546TCMBANKIN039090TCMBANKIN048800
Etcm Ingredient
(-)-PhillygeninFORSYTHINOLIsorengyolRengyolphillygenin
Itcmdb Generated
ITX-INGREDIENT-151B28B5EDD8ITX-INGREDIENT-2A0C6FF545B5ITX-INGREDIENT-3C2958FDB4CEITX-INGREDIENT-454C7FE06D66ITX-INGREDIENT-95DD039E5FD8
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.33767
Jx
1.50825
Jy
1.59246
Bic
0.64559
Cic
1.4172
Phi
5.27431
Sic
0.70194
Log D
2.409
Sc 0
27
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
2.409
Chi 0
18.9659
Chi 1
13.1557
Chi 2
11.4387
In Ch I
InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21+/m1/s1InChI=1S/C21H24O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-26-20(14(15)10-27-21)12-4-6-16(22)18(8-12)24-2/h4-9,14-15,20-22H,10-11H2,1-3H3/t14-,15-,20+,21-/m0/s1InChI=1S/C8H16O3/c9-6-5-8(11)3-1-7(10)2-4-8/h7,9-11H,1-6H2
Mol Wt
160.213372.4170000000001
Pmi X
132.339
Energy
80.89
Sc 3 C
10
Sc 3 P
62
Smiles
O1[C@]([H])(c2c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])[C@]([H])(C([H])([H])O[C@@]3([H])c4c([H])c(OC([H])([H])[H])c(O[H])c([H])c4[H])[C@@]3([H])C1([H])[H]
Zagreb
146
37 Flag
37
Chi 3 C
1.61336
Chi 3 P
10.6841
Chi V 0
15.6762
Chi V 1
8.97939
Chi V 2
6.88128
C Count
21
Kappa 1
20.28
Kappa 2
8.78853
Kappa 3
3.89594
Mol Log P
0.034800000000000053.493200000000003
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.295
Chi 3 Ch
0
Dipole X
1.89251
Dipole Y
1.86636
Dipole Z
-0.19288
Iac Mean
1.40208
In Ch Ikey
CPJKKWDCUOOTEW-RPQNVMPDSA-NCPJKKWDCUOOTEW-YJPXFSGGSA-NTWORTZAXDSRCIT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
10.7910.79046110.7904610110.95695810.9569580810.95781.24781.2474987881.24749995.03640595.0364050895.03640508;53.08233274
Suppress
0
Tcm Name
连翘铜罗汉
Admet Bbb
-0.445
Chi V 3 C
0.84202
Chi V 3 P
5.53259
Es Sum D O
0
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
5
Hbd Count
1
Iac Total
71.5061
Jurs Rasa
0.75079
Jurs Rncg
0.15611
Jurs Rncs
3.51276
Jurs Rpcg
0.12113
Jurs Rpcs
0.78995
Jurs Rpsa
0.2492
Jurs Sasa
578.724
Jurs Tasa
434.506
Jurs Tpsa
144.219
Num Atoms
27
Num Bonds
30
Num Rings
4
Shadow Xy
102.776
Shadow Xz
60.5095
Shadow Yz
29.909
Shadow Nu
4.0301
Tcm Name2
TONG LUO HAN
V Adj Equ
299.071
V Adj Mag
354.413
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/phillygenin.mol2/TCM_database/2007_3d_all/18614.mol2
Reference
660660, 1521
Chi V 3 Ch
0
Dipole Mag
2.66498
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
9.835
Es Sum Ss O
28.26
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.5581
Kappa 2 Am
7.67356
Kappa 3 Am
3.291
Num Hdonors
13
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.268
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.034
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
4.802
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
30.4047
Jurs Dpsa 3
71.7433
Jurs Fnsa 1
0.47373
Jurs Fnsa 2
-1.13077
Jurs Fnsa 3
-0.09725
Jurs Fpsa 1
0.52626
Jurs Fpsa 2
0.45677
Jurs Fpsa 3
0.02672
Jurs Pnsa 1
274.16
Jurs Pnsa 2
-654.4
Jurs Pnsa 3
-56.2797
Jurs Ppsa 1
304.565
Jurs Ppsa 3
15.4636
Jurs Wnsa 1
158.663
Jurs Wnsa 2
-378.717
Jurs Wnsa 3
-32.5705
Jurs Wpsa 1
176.259
Jurs Wpsa 3
8.94917
Num Pi Bonds
0
Tcm Name En
Forsythia suspense
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
65.466
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.245
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.387
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
2.409
Admet Ext Ppb
-0.721912
Drug Likeness
0.5340.867
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
0
Es Count S Ch3
3
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
36
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
21
Organic Count
27
Rad Of Gyration
3.50239
Shadow Xyfrac
0.65091
Shadow Xzfrac
0.71762
Shadow Yzfrac
0.76339
Strain Energy
49.93
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
372.157
Molecular Sasa
579.537
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.4341
Shadow Ylength
8.56537
Shadow Zlength
4.57408
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
2
Isomeric Smiles
C1CC(CCC1O)(CCO)OCOC1=C(C=C(C=C1)[C@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC(=C(C=C4)O)OC)OCCOC1=C(C=C(C=C1)[C@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC)OC
Molecular Savol
505.663
Molecule Weight
160.24372.45
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.47326
Admet Solubility
-3.617
Canonical Smiles
C1CC(CCC1O)(CCO)OCOC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC(=C(C=C4)O)OC)OC
Herb Alias Names
Rengyol93675-85-5isorengyol1-(2-hydroxyethyl)cyclohexane-1,4-diol101489-38-7NSC628867CHEBI:81160Trans-1-(2-Hydroxyethyl)-1,4-cyclohexanediolCis-1-(2-Hydroxyethyl)-1,4-cyclohexanediol
Minimized Energy
30.96
Molecular Weight
160.110372.160
Molecular Volume
302.86
Molecular Weight
160.21372.41372.412372.45
Molecule Formula
C21H24O6C8H16O3
Num Macro Chains
0
Molecular Formula
C21H24O6C8H16O3
Molecular Formula
C21H24O6C8H16O3
Molecular Formula
C21H24O6C8H16O3
Num Rotatable Bonds
25
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
82.3064
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.041
Admet Ext Hepatotoxic
-4.11925
Admet Unknown Alog P98
0
Molecular Surface Area
372.15
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
66.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.142
Admet Ext Ppb Applicability#Md
9.72228
Fda Maximum Daily Dose (Fdamdd)
0.0260.3290.5970.866
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6121
Admet Ext Ppb Applicability#Mdpvalue
0.954781
Molecular Fractional Polar Surface Area
0.178
Admet Ext Hepatotoxic Applicability#Md
10.2195
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.054677
Quantitative Estimate Of Drug Likeness（Qed）
0.5340.867