Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25703
- Core Entity Id
- 31765
- Source Entity Count
- 1
- Preferred Name
- Max
- Name En
- Pubchem Id
- 11451194
- Smiles Canonical
- COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.3900
- Inchikey
- MATGKVZWFZHCLI-CABCVRRESA-N
- Inchi
- InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O)OC)O
- Cas Id
- Ob Score
- 4.4990
- Mol Logp
- 2.6894
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7730
- Polar Surface Area
- 85.2200
- Molecular Volume
- 287.4300
- Alogp
- 3.5180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+ )-Matairesinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Max
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+ )-Matairesinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-matairesinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-matairesinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-matairesinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
MAX
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Matairesinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Max
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Max
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Max
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
牛蒡子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
穗花罗汉松;云杉属;异叶铁杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
芫花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Abies sp;SUI HUA LUO HAN SONG;Picea sp;YI YE TIE SHAN;Heliopsis sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Arctium lappa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Daphne genkwa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Forsythia suspense
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Matai;Western Hemlock
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-Matairesinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Matairesinol
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-3,4-bis(4-hydroxy-3-methoxy-benzyl)tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2-tetrahydrofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-rel-Dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-rel-Dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(alphaR,betaR)-alpha,beta-Bis(4-hydroxy-3-methoxybenzyl)butyrolactone
Role
alias
Source
TCMBank
Preferred
No
Name
120409-94-1
Role
alias
Source
HERB_v2
Preferred
No
Name
120409-94-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
148409-36-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
148409-36-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2(3H)-Furanone, dihydro-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-, (3R-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
3R,4R-Bis((4-hydroxy-3-methoxyphenyl)methyl)dihydro-2(3H)-furanone
Role
alias
Source
TCMBank
Preferred
No
Name
3R,4R-Bis((4-hydroxy-3-methoxyphenyl)methyl)dihydro-2(3H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3R,4R-Bis((4-hydroxy-3-methoxyphenyl)methyl)dihydro-2(3H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
40043_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
41328-88-5
Role
alias
Source
TCMBank
Preferred
No
Name
580-72-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
580-72-3
Role
alias
Source
TCMBank
Preferred
No
Name
580-72-3
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon1_001075
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS030806
Role
alias
Source
TCMBank
Preferred
No
Name
ARTIGENIN CONGENER
Role
alias
Source
TCMBank
Preferred
No
Name
Arbo 5
Role
alias
Source
TCMBank
Preferred
No
Name
Artigenin congener
Role
alias
Source
itcmdb_public
Preferred
No
Name
Artigenin congener
Role
alias
Source
HERB_v2
Preferred
No
Name
C10682
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6698
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6698
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4091209
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4091209
Role
alias
Source
itcmdb_public
Preferred
No
Name
DIBENZYLBUTYROLACTONE LIGNANOLIDE
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID70466351
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70466351
Role
alias
Source
HERB_v2
Preferred
No
Name
MAX
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001689
Role
alias
Source
TCMBank
Preferred
No
Name
Matairesinol
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6906766
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6906766
Role
alias
Source
itcmdb_public
Preferred
No
Name
XLW63P8WUA
Role
alias
Source
HERB_v2
Preferred
No
Name
XLW63P8WUA
Role
alias
Source
itcmdb_public
Preferred
No
Name
rac Matairesinol
Role
alias
Source
HERB_v2
Preferred
No
Name
rac Matairesinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.发散风热药(12-12)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+ )-Matairesinol(+)-matairesinolMatairesinol牛蒡子穗花罗汉松;云杉属;异叶铁杉芫花连翘Abies sp;SUI HUA LUO HAN SONG;Picea sp;YI YE TIE SHAN;Heliopsis spArctium lappaDaphne genkwaForsythia suspenseMatai;Western Hemlock(+/-)-Matairesinol(-)-Matairesinol(3R,4R)-3,4-bis(4-hydroxy-3-methoxy-benzyl)tetrahydrofuran-2-one(3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one(3R,4R)-3,4-bis[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2-tetrahydrofuranone(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one(3R,4R)-rel-Dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone(3S,4S)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one(alphaR,betaR)-alpha,beta-Bis(4-hydroxy-3-methoxybenzyl)butyrolactone120409-94-1148409-36-32(3H)-Furanone, dihydro-3,4-bis((4-hydroxy-3-methoxyphenyl)methyl)-, (3R-trans)-3R,4R-Bis((4-hydroxy-3-methoxyphenyl)methyl)dihydro-2(3H)-furanone40043_FLUKA41328-88-5580-72-3ACon1_001075AIDS030806ARTIGENIN CONGENERArbo 5C10682CHEBI:6698CHEMBL4091209DIBENZYLBUTYROLACTONE LIGNANOLIDEDTXSID70466351MEGxp0_001689SCHEMBL6906766XLW63P8WUArac Matairesinoltrans-Dihydro-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone1.解表药(28-28)2.清热药(64-64)3.泻下药(13-13)exterior-releasing medicinalheat-clearing medicinalpurgative medicinal2.发散风热药(12-12)3.峻下逐水药(7-7)3.清热解毒药(30-30)drastic (purgative) water-expelling medicinalheat-clearing and detoxicating medicinalwind-heat dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
580-72-3
Hit
C0208
Herb
HBIN034543HBIN034544HBIN034545HBIN034571
Npass
NPC108598NPC258116NPC68779
Tcmid
13587325283417334870
Tcmsp
MOL000537
Sym Map
SMIT01505SMIT03110SMIT19602
Tcm Id
1916321107248572800
Pub Chem
11451194119205
Tcmbank
TCMBANKIN003226TCMBANKIN005057TCMBANKIN019043TCMBANKIN037282TCMBANKIN056469TCMBANKIN061627
Etcm Ingredient
MAXMatairesinol
Itcmdb Generated
ITX-INGREDIENT-145D1F138DDCITX-INGREDIENT-1692F03F2F76ITX-INGREDIENT-B2D2660C6960ITX-INGREDIENT-B54D6831611BITX-INGREDIENT-D1D30848F853ITX-INGREDIENT-F534FFEB881AITX-INGREDIENT-FEE28B9F6DB8ITX-INGREDIENT-FF2ADCAE489C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.763963.77736
Jx
1.704441.78201
Jy
1.784031.8616
Bic
0.728050.73643
Cic
0.923070.99092
Phi
5.738625.80421
Sic
0.791590.80361
Log D
3.5073.781
Sc 0
2627
Sc 1
2829
Sc 2
3942
Type
Other ingredients
Alog P
3.5183.792
Chi 0
18.681419.6041
Chi 1
12.511612.8575
Chi 2
11.099311.8657
In Ch I
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m1/s1
Mol Wt
358.39
Pmi X
152.884192.364282.753310.038
Energy
54.2156.0457.7665.43
Sc 3 C
129
Sc 3 P
5155
Smiles
C1(=O)OC([H])([H])[C@]([H])(C([H])([H])c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])[C@@]1([H])C([H])([H])c3c([H])c([H])c(O[H])c(OC([H])([H])[H])c3[H]COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)Oc1(OC([H])([H])[H])c(O[H])c([H])c([H])c(C([H])([H])[C@]2([H])[C@@]([H])(C([H])([H])c3c([H])c([H])c(O[H])c(OC([H])([H])[H])c3[H])C([H])([H])OC2=O)c1[H]c1(O[H])c(OC([H])([H])[H])c([H])c(C([H])([H])[C@@]2(C([H])([H])[H])C([H])([H])OC(=O)[C@@]2(C([H])([H])c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])[H])c([H])c1[H]c1([H])c(C([H])([H])[C@@]2([H])C(=O)OC([H])([H])[C@]2([H])C([H])([H])c3c([H])c([H])c(O[H])c(OC([H])([H])[H])c3[H])c([H])c(OC([H])([H])[H])c(O[H])c1[H]
Zagreb
134142
37 Flag
37
Chi 3 C
1.751432.36912
Chi 3 P
10.0869.561689.56169
Chi V 0
14.767515.6902
Chi V 1
8.398818.74476
Chi V 2
6.417267.20762
C Count
20
Kappa 1
20.72721.7027
Kappa 2
9.212019.46745
Kappa 3
4.950745.09342
Mol Log P
2.689400000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
95.0699.458
Chi 3 Ch
0
Dipole X
-1.838081.244273.595524.88394
Dipole Y
-3.69217-3.880920.069621.99721
Dipole Z
-0.47725-0.855730.614790.64518
Iac Mean
1.402081.41713
In Ch Ikey
MATGKVZWFZHCLI-CABCVRRESA-NMATGKVZWFZHCLI-LSDHHAIUSA-N
Is Chiral
0
Ob Score
4.4994.4993108614.499311
Suppress
0
Tcm Name
牛蒡子穗花罗汉松;云杉属;异叶铁杉芫花连翘
Admet Bbb
-0.338-0.423
Chi V 3 C
0.815281.43541
Chi V 3 P
4.753225.20599
Es Sum D O
12.2112.415
Es Sum T N
0
E Adj Equ
366.423394.108
E Adj Mag
490.261536.955
Hba Count
4
Hbd Count
2
Iac Total
68.022471.5061
Jurs Rasa
0.61190.642520.666040.6785
Jurs Rncg
0.149690.15303
Jurs Rncs
5.549576.001317.21477.31308
Jurs Rpcg
0.297650.3019
Jurs Rpcs
1.23961.509741.895862.33337
Jurs Rpsa
0.321490.333950.357470.38809
Jurs Sasa
534.906538.391557.722571.683
Jurs Tasa
329.442343.692371.467387.891
Jurs Tpsa
183.792186.254191.214208.949
Num Atoms
2627
Num Bonds
2829
Num Rings
3
Shadow Xy
100.721101.706102.13498.4634
Shadow Xz
46.024551.452258.413961.8636
Shadow Yz
32.761437.193737.464641.722
Shadow Nu
2.816573.002393.145633.48488
Tcm Name2
Abies sp;SUI HUA LUO HAN SONG;Picea sp;YI YE TIE SHAN;Heliopsis sp
V Adj Equ
278.585292.06
V Adj Mag
325.212339.763
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/牛蒡子/structure/(-)-matairesinol.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/连翘/structure/matairesinol.mol2/TCM_database/2003_3d_all/5227.mol2/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/(+)-matairesinol.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.403322.845985.326096.14107
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
19.43719.552
Es Sum Ss O
15.55915.721
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.693719.6655
Kappa 2 Am
7.878918.07275
Kappa 3 Am
4.100044.19607
Num Hdonors
2
Num Chains
78
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
10.26910.292
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.7772.815
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.215-0.227
Es Sum S Ch3
2.9915.022
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-177.93-184.758-193.983-196.39
Jurs Dpsa 3
78.533278.713878.863983.2063
Jurs Fnsa 1
0.661590.666310.67390.68238
Jurs Fnsa 2
-1.55959-1.57735-1.58307-1.5972
Jurs Fnsa 3
-0.11742-0.1214-0.12589-0.13361
Jurs Fpsa 1
0.317610.326090.333680.3384
Jurs Fpsa 2
0.278420.285850.292510.3012
Jurs Fpsa 3
0.019410.020530.020940.02126
Jurs Pnsa 1
356.418367.39375.852378.22
Jurs Pnsa 2
-834.232-859.915-879.721-905.013
Jurs Pnsa 3
-67.1269-67.3391-67.7063-71.932
Jurs Ppsa 1
171.001178.488181.869193.462
Jurs Ppsa 3
10.82711.274311.374811.737
Jurs Wnsa 1
190.65197.8209.621216.222
Jurs Wnsa 2
-446.236-462.97-490.639-517.381
Jurs Wnsa 3
-36.0201-37.7613-38.3753-38.7276
Jurs Wpsa 1
101.432110.59992.065295.4742
Jurs Wpsa 3
6.038436.069966.084426.70982
Num Pi Bonds
0
Tcm Name En
Arctium lappaDaphne genkwaForsythia suspenseMatai;Western Hemlock
Level1 Name
1.解表药(28-28)2.清热药(64-64)3.泻下药(13-13)
Level2 Name
2.发散风热药(12-12)3.峻下逐水药(7-7)3.清热解毒药(30-30)
Admet Psa 2 D
85.722
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
2
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.4211.513
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.25-0.328
Es Sum Sss Nh
0
Es Sum Ssss C
-0.3990
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
3.5183.792
Admet Ext Ppb
0.2192511.48304
Drug Likeness
0.773
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
23
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
2224
Num Ring Bonds
17
Organic Count
2627
Rad Of Gyration
3.428673.43323.951684.14931
Shadow Xyfrac
0.56950.629190.645120.65685
Shadow Xzfrac
0.614490.658760.670450.68661
Shadow Yzfrac
0.65990.713210.718180.76994
Strain Energy
37.8340.8642.1844.11
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
12
Es Count Sss Nh
0
Es Count Ssss C
01
Es Count Ssss N
0
Molecular Mass
358.142372.157
Molecular Sasa
570.383583.224
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.186314.831917.424817.7957
Shadow Ylength
10.035410.290410.96069.18681
Shadow Zlength
4.7255.00015.265935.65725
Level1 Name En
exterior-releasing medicinalheat-clearing medicinalpurgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinalheat-clearing and detoxicating medicinalwind-heat dispersing
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=CC(=C1)C[C@@H]2COC(=O)[C@H]2CC3=CC(=C(C=C3)O)OC)OCOC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)O
Molecular Savol
500.24510.192
Molecule Weight
358.42
Num Atom Classes
2627
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.09748-3.38384
Admet Solubility
-4.039-4.392
Canonical Smiles
COC1=C(C=CC(=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)O
Herb Alias Names
(-)-Matairesinol580-72-3Artigenin congenerMatai-resinolXLW63P8WUA(3R,4R)-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one(3R,4R)-3,4-bis(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one3R,4R-Bis((4-hydroxy-3-methoxyphenyl)methyl)dihydro-2(3H)-furanoneCHEBI:6698
Minimized Energy
13.3515.5818.2121.32
Molecular Weight
358.140
Molecular Volume
287.43288.46292.23306.98
Molecular Weight
358.385358.4 g/mol372.412
Molecule Formula
C20H22O6
Num Macro Chains
0
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6C21H24O6
Molecular Formula
C20H22O6
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
2627
Num Explicit Bonds
2829
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
132.586
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.063-4.554
Admet Ext Hepatotoxic
-4.47115-4.98727
Admet Unknown Alog P98
0
Molecular Surface Area
361.6391.05
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
6
Molecular Polar Surface Area
85.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2270.232
Admet Ext Ppb Applicability#Md
10.444210.6574
Fda Maximum Daily Dose (Fdamdd)
0.5290.619
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.450416.663
Admet Ext Ppb Applicability#Mdpvalue
0.6624220.759388
Molecular Fractional Polar Surface Area
0.2170.235
Admet Ext Hepatotoxic Applicability#Md
9.313199.74798
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.000008
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.1498480.307713
Quantitative Estimate Of Drug Likeness（Qed）
0.773