ITCMDBv1
IngredientID 22694

Isolariciresino

C20H24O6

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22694
Core Entity Id
28409
Source Entity Count
1
Preferred Name
Isolariciresino
Name En
Pubchem Id
160521
Smiles Canonical
COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2CO)ccc1O
Molecular Formula
C20H24O6
Molecular Weight
360.4060
Inchikey
OGFXBIXJCWAUCH-KPHUOKFYSA-N
Inchi
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20+/m1/s1
Isomeric Smiles
COC1=C(C=C2[C@@H]([C@@H]([C@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O
Cas Id
26568-14-9
Ob Score
15.0840
Mol Logp
2.0200
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.6510
Polar Surface Area
99.3800
Molecular Volume
294.2900
Alogp
1.5490

Names

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

Name
(2R,3R,4S)-4-(4-Hydroxy-3-Methoxy-Phenyl)-7-Methoxy-2,3-Dimethylol-Tetralin-6-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isolariciresino
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isolariciresinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Isolariciresinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-isolariciresinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-isolariciresinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-isolariciresinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-isolariciresinol;(2R,3R,4S)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-6-ol;isolariciresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S)-4-(4-Hydroxy-3-Methoxy-Phenyl)-7-Methoxy-2,3-Dimethylol-Tetralin-6-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R,3R,4S)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-6-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r,3r,4s)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-6-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2r,3r,4s)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-6-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isolariciresino
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isolariciresino
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isolariciresino
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isolariciresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isolariciresino
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
垂盆草;连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
异株荨麻;萧鸿生;越南裂榄;索拉姆;紫杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青黛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Clematis hexapetala
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Isatis indigotica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YI ZHU QIAN MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dioecious NettIe;Japanese Yew;Prinos-like Salacia;Tonkin Bursera*;Yunnan Madder
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Indigo Naturalis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sedum sarmentosum;Forsythia suspense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-CYCLOLARICIRESINOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4R)-4-(4-hydroxy-3-methoxy-phenyl)-2,3-bis(hydroxymethyl)-7-methoxy-tetralin-6-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2R,3R,4S)-4-(4-hydroxy-3-methoxy-phenyl)-2,3-bis(hydroxymethyl)-7-methoxy-tetralin-6-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-6-tetralinol
Role
alias
Source
TCMBank
Preferred
No
Name
(6R,7R,8S)-8-(4-hydroxy-3-methoxy-phenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,3,4-Tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-, (1S-(1alpha,2beta,3alpha))-
Role
alias
Source
TCMBank
Preferred
No
Name
26568-14-9
Role
alias
Source
TCMBank
Preferred
No
Name
47477-27-0
Role
alias
Source
TCMBank
Preferred
No
Name
548-29-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
548-29-8
Role
alias
Source
HERB_v2
Preferred
No
Name
548-29-8
Role
alias
Source
TCMBank
Preferred
No
Name
Arbo 3
Role
alias
Source
TCMBank
Preferred
No
Name
Burselignan
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:69542
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69542
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL399512
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL399512
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclolariciresinol
Role
alias
Source
HERB_v2
Preferred
No
Name
FRJ46XRJ28
Role
alias
Source
HERB_v2
Preferred
No
Name
FRJ46XRJ28
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOLARICIRESINOL, (+)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isolariciresinol
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC6793327
Role
alias
Source
SymMap_v2
Preferred
No
Name
isolaraciresinol
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27);2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal;heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5);3.清热解毒药(30-30)
Role
level2_name
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
Name
water-draining and anti-icteric medicinal;heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2R,3R,4S)-4-(4-Hydroxy-3-Methoxy-Phenyl)-7-Methoxy-2,3-Dimethylol-Tetralin-6-OlIsolariciresinol(+)-Isolariciresinol(+)-isolariciresinol;(2R,3R,4S)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-6-ol;isolariciresinol垂盆草;连翘异株荨麻;萧鸿生;越南裂榄;索拉姆;紫杉青黛Clematis hexapetalaIsatis indigoticaYI ZHU QIAN MADioecious NettIe;Japanese Yew;Prinos-like Salacia;Tonkin Bursera*;Yunnan MadderIndigo NaturalisSedum sarmentosum;Forsythia suspense(+)-CYCLOLARICIRESINOL(2R,3R,4R)-4-(4-hydroxy-3-methoxy-phenyl)-2,3-bis(hydroxymethyl)-7-methoxy-tetralin-6-ol(2R,3R,4S)-4-(4-hydroxy-3-methoxy-phenyl)-2,3-bis(hydroxymethyl)-7-methoxy-tetralin-6-ol(2R,3R,4S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-6-tetralinol(6R,7R,8S)-8-(4-hydroxy-3-methoxy-phenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol1,2,3,4-Tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-2,3-naphthalenedimethanol2,3-Naphthalenedimethanol, 1,2,3,4-tetrahydro-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-6-methoxy-, (1S-(1alpha,2beta,3alpha))-26568-14-947477-27-0548-29-8Arbo 3BurselignanCHEBI:69542CHEMBL399512CyclolariciresinolFRJ46XRJ28ISOLARICIRESINOL, (+)-ZINC6793327isolaraciresinol2.清热药(64-64)4.利水渗湿药(27-27);2.清热药(64-64)dampness-resolving medicinal;heat-clearing medicinalheat-clearing medicinal3.利水退黄药(5-5);3.清热解毒药(30-30)3.清热解毒药(30-30)heat-clearing and detoxicating medicinalwater-draining and anti-icteric medicinal;heat-clearing and detoxicating medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
26568-14-9548-29-8
Herb
HBIN006428HBIN030843HBIN030844HBIN030845
Npass
NPC286620NPC307050NPC92615
Tcmid
114742765
Tcmsp
MOL001786MOL003283MOL006931MOL011331
Sym Map
SMIT01021SMIT04147SMIT05381SMIT24683
Pub Chem
16052192466120
Tcmbank
TCMBANKIN011590TCMBANKIN020555TCMBANKIN056234TCMBANKIN057367TCMBANKIN061547
Etcm Ingredient
(+)-isolariciresinol(2R,3R,4S)-4-(4-hydroxy-3-methoxy-phenyl)-7-methoxy-2,3-dimethylol-tetralin-6-olIsolariciresinolisolariciresino
Itcmdb Generated
ITX-INGREDIENT-18BD7F57493DITX-INGREDIENT-1C6581C65964ITX-INGREDIENT-2CFCADE0BB34ITX-INGREDIENT-366A50B8F6E0ITX-INGREDIENT-429D2EA3271FITX-INGREDIENT-597822B5C92AITX-INGREDIENT-5C13D16A778DITX-INGREDIENT-6CA5FA3F0003ITX-INGREDIENT-89434B9D3045ITX-INGREDIENT-ACF073E27BAE

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.642373.9312
Jx
2.079262.12812
Jy
2.158322.20848
Bic
0.715950.77932
Cic
0.769231.05806
Phi
5.71855.91682
Sic
0.77490.83634
Log D
1.5132.29
Sc 0
26
Sc 1
28
Sc 2
40
Type
Other ingredients
Alog P
1.5492.297
Chi 0
18.8446
Chi 1
12.5319
Chi 2
10.8132
In Ch I
InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20+/m1/s1InChI=1S/C20H24O6/c1-25-18-6-11(3-4-16(18)23)20-14-8-17(24)19(26-2)7-12(14)5-13(9-21)15(20)10-22/h3-4,6-8,13,15,20-24H,5,9-10H2,1-2H3/t13-,15-,20-/m0/s1
Mol Wt
360.4060000000001
Pmi X
318.602324.205361.565395.821
Cas Id
26568-14-9
Energy
30.9536.4645.9746.43
Sc 3 C
10
Sc 3 P
57
Smiles
C([H])([H])([H])Oc1c([H])c(C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]([H])(C([H])([H])O[H])[C@@]2([H])c3c([H])c([H])c(O[H])c(OC([H])([H])[H])c3[H])c2c([H])c1O[H]COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O[C@]1([H])(C([H])([H])O[H])[C@@]([H])(C2=C([H])C(OC([H])([H])[H])=C(O[H])C([H])([H])C2([H])[H])c(c([H])c(O[H])c(OC([H])([H])[H])c3[H])c3C([H])([H])[C@@]1([H])C([H])([H])O[H]c1(OC([H])([H])[H])c([H])c(C([H])([H])[C@@]([H])(C([H])([H])O[H])[C@]([H])(C([H])([H])O[H])[C@@]2([H])c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])c2c([H])c1O[H]c1(OC([H])([H])[H])c([H])c(C([H])([H])[C@]([H])(C([H])([H])O[H])[C@]([H])(C([H])([H])O[H])[C@]2([H])c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])c2c([H])c1O[H]
Zagreb
136
37 Flag
37
Chi 3 C
1.68801
Chi 3 P
9.85136
Chi V 0
14.845515.105
Chi V 1
8.519468.81588
Chi V 2
6.625036.92807
C Count
20
Kappa 1
20.727
Kappa 2
9
Kappa 3
4.07756
Mol Log P
2.019999999999999
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
100.29797.298
Chi 3 Ch
0
Dipole X
1.044222.822243.761144.07856
Dipole Y
2.192372.347162.805442.83479
Dipole Z
-0.011470.008420.238330.47216
Iac Mean
1.389671.4041
In Ch Ikey
OGFXBIXJCWAUCH-KPHUOKFYSA-NOGFXBIXJCWAUCH-RCDCFZSISA-N
Is Chiral
0
Ob Score
15.08415.0841207415.084121;66.5104676.9646.96430848566.5166.51046743
Suppress
0
Tcm Name
垂盆草;连翘威灵仙异株荨麻;萧鸿生;越南裂榄;索拉姆;紫杉青黛
Admet Bbb
-1.044-1.275
Chi V 3 C
0.914650.95078
Chi V 3 P
5.299735.60761
Es Sum D O
0
Es Sum T N
0
E Adj Equ
372.738
E Adj Mag
505.754
Hba Count
2
Hbd Count
4
Iac Total
70.205472.2631
Jurs Rasa
0.596120.604610.622840.63036
Jurs Rncg
0.157970.15977
Jurs Rncs
5.348675.721046.431947.77215
Jurs Rpcg
0.172840.18207
Jurs Rpcs
1.168921.187371.21066
Jurs Rpsa
0.369630.377150.395380.40387
Jurs Sasa
531.047531.692538.629543.322
Jurs Tasa
321.471323.887334.755335.48
Jurs Tpsa
196.292203.149210.221219.435
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
101.05101.325101.92995.1112
Shadow Xz
44.854149.377149.938650.7619
Shadow Yz
38.888740.236641.662747.8338
Shadow Nu
2.400913.066513.159093.18422
Tcm Name2
Clematis hexapetalaIsatis indigoticaYI ZHU QIAN MA
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/威灵仙/Clematis hexapetala/structure/isolariciresinol.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/青黛/Isatis indigotica/structure/(+)-isolariciresinol.mol2/TCM_database/2003_3d_all/4435.mol2/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/垂盆草/structure/3D/(+)-isolariciresinol.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
3.002953.573744.458514.96697
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
40.02240.169
Es Sum Ss O
10.42610.492
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.975319.2279
Kappa 2 Am
7.83558.00071
Kappa 3 Am
3.428973.51956
Num Hdonors
4
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.5028.497
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.3693.447
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
01.816
Es Sum Dss C
01.653
Es Sum S Ch3
2.9693.014
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-103.744-137.212-140.258-149.598
Jurs Dpsa 3
86.54288.924691.817893.5228
Jurs Fnsa 1
0.595470.627370.632050.64068
Jurs Fnsa 2
-1.47587-1.57258-1.58433-1.60594
Jurs Fnsa 3
-0.14415-0.14605-0.15434-0.15505
Jurs Fpsa 1
0.359310.367940.372620.40452
Jurs Fpsa 2
0.217860.223090.225930.23283
Jurs Fpsa 3
0.017080.018350.018820.01904
Jurs Pnsa 1
323.533335.652337.921340.645
Jurs Pnsa 2
-801.871-841.35-847.036-853.865
Jurs Pnsa 3
-76.5456-78.6643-82.0612-84.2413
Jurs Ppsa 1
191.047195.395200.708219.789
Jurs Ppsa 3
10.26049.281449.756669.99641
Jurs Wnsa 1
175.783178.247181.118182.014
Jurs Wnsa 2
-435.674-446.797-453.993-456.238
Jurs Wnsa 3
-40.6493-42.3708-43.6313-45.7702
Jurs Wpsa 1
101.578103.764108.107119.416
Jurs Wpsa 3
5.042815.187545.308565.52652
Num Pi Bonds
0
Tcm Name En
Chinese Clematis RootDioecious NettIe;Japanese Yew;Prinos-like Salacia;Tonkin Bursera*;Yunnan MadderIndigo NaturalisSedum sarmentosum;Forsythia suspense
Level1 Name
15.祛风湿药(23-26)2.清热药(64-64)4.利水渗湿药(27-27);2.清热药(64-64)
Level2 Name
1.祛风湿散寒药(13-13)3.利水退黄药(5-5);3.清热解毒药(30-30)3.清热解毒药(30-30)
Admet Psa 2 D
101.122
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
4
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.421.595
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.446-0.618
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
1.5492.297
Admet Ext Ppb
-1.21508-5.76468
Drug Likeness
0.651
Es Count Aa Ch
25
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
47
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
01
Es Count Dss C
03
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
6
Num Fragments
1
Num Hydrogens
2426
Num Ring Bonds
17
Organic Count
26
Rad Of Gyration
2.931062.99983.06293.13189
Shadow Xyfrac
0.557170.585310.588340.61619
Shadow Xzfrac
0.595370.680550.713880.742
Shadow Yzfrac
0.672770.740110.742690.74385
Strain Energy
22.2333.3635.9637.02
Es Count Ss Ch2
35
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
360.157362.173
Molecular Sasa
567.961573.669
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.216514.307514.581314.8405
Shadow Ylength
11.344411.664811.93112.0813
Shadow Zlength
4.615644.636034.660635.95919
Level1 Name En
dampness-resolving medicinal;heat-clearing medicinalheat-clearing medicinalwind-dampness dispelling medicinal
Level2 Name En
heat-clearing and detoxicating medicinalwater-draining and anti-icteric medicinal;heat-clearing and detoxicating medicinalwind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C2[C@@H]([C@@H]([C@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)OCOC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O
Molecular Savol
496.248497.988
Molecule Weight
360.44
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.52382-5.8
Admet Solubility
-2.025-2.685
Canonical Smiles
COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O
Herb Alias Names
Isolariciresinol(+)-Isolariciresinol548-29-8Cyclolariciresinol(6R,7R,8S)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-olFRJ46XRJ28(+)-CYCLOLARICIRESINOLCHEBI:69542CHEMBL399512ISOLARICIRESINOL, (+)-
Minimized Energy
10.013.18.729.41
Molecular Weight
360.160362.170
Molecular Volume
294.29297.72299.43304.24
Molecular Weight
360.4360.401362.417
Molecule Formula
C20H24O6
Num Macro Chains
0
Molecular Formula
C20H24O6C20H26O6
Molecular Formula
C20H24O6C20H26O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
5
Num Aromatic Bonds
126
Num Aromatic Rings
12
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.732-3.287
Admet Ext Hepatotoxic
-1.7299-3.28478
Admet Unknown Alog P98
0
Molecular Surface Area
365.91370.55
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
99.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2970.3
Admet Ext Ppb Applicability#Md
10.173915.4917
Fda Maximum Daily Dose (Fdamdd)
0.5620.8450.8460.918
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.100816.6333
Admet Ext Ppb Applicability#Mdpvalue
00.857741
Molecular Fractional Polar Surface Area
0.2680.271
Admet Ext Hepatotoxic Applicability#Md
15.55749.73057
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
00.154828
Quantitative Estimate Of Drug Likeness（Qed）
0.6510.739