Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 9Ingredient: 1Reference: 10Target: 12Links: 33
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11238
- Core Entity Id
- 15657
- Source Entity Count
- 1
- Preferred Name
- Arctigenin
- Name En
- Pubchem Id
- 64981
- Smiles Canonical
- COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O
- Molecular Formula
- C21H24O6
- Molecular Weight
- 372.4170
- Inchikey
- NQWVSMVXKMHKTF-JKSUJKDBSA-N
- Inchi
- InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC
- Cas Id
- 7770-78-7
- Ob Score
- 8.0540
- Mol Logp
- 2.9924
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7530
- Polar Surface Area
- 74.2200
- Molecular Volume
- 305.9500
- Alogp
- 3.7430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-arctigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)Arctigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arctigenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Arctigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arctigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
芫花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Daphne genkwa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Arctigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Arctigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R,4R)-4-(3,4-dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,4R)-4-(3,4-dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7770-78-7
Role
alias
Source
HERB_v2
Preferred
No
Name
7770-78-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arctigenin, trans-((+/-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Arctigenin, trans-((+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C21H24O6
Role
alias
Source
HERB_v2
Preferred
No
Name
C21H24O6
Role
alias
Source
itcmdb_public
Preferred
No
Name
U76MR9VS6M
Role
alias
Source
HERB_v2
Preferred
No
Name
U76MR9VS6M
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-U76MR9VS6M
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-U76MR9VS6M
Role
alias
Source
HERB_v2
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.峻下逐水药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
drastic (purgative) water-expelling medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
L-Arctigenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
L-arctigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
了哥王根; 牛蒡子; 水木雪莲; 金钟花; 五爪龙; 台湾杉; 峨参; 雪莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAO GE WANG GEN; NIU BANG ZI; SHUI MU XUE LIAN; JIN ZHONG HUA; WU ZHAO LONG; TAI WAN SHAN; E SHEN; XUE LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Stringbush Root; Great Burdock Fruit; Medusa Saussurea; Greenstem Forsythia; Cairo Morningglory; Cryptomeria-like Taiwania; Woodland Beakchervil; Snow Lotus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone,4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-,(3R,4R)
Role
alias
Source
SymMap_v2
Preferred
No
Name
3-Vanillyl-4-(3,4-dimethoxybenzyl)4,5-dihydro2(3H)-furanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-(3,4-Dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanone
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-11096
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L5J31
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015960491
Role
alias
Source
SymMap_v2
Preferred
No
Name
ARCTIGENIN,(L)
Role
alias
Source
itcmdb_public
Preferred
No
Name
BCP13291
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1966556
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK5E4806
Role
alias
Source
SymMap_v2
Preferred
No
Name
Dihydrofuran-2-one, 4-(3,4-dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
J3.588.084D
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00870597
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI60_001985
Role
alias
Source
SymMap_v2
Preferred
No
Name
NQWVSMVXKMHKTF-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC-24871
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC24871
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC659370
Role
alias
Source
SymMap_v2
Preferred
No
Name
RTR-031726
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL381821
Role
alias
Source
HERB_v2
Preferred
No
Name
TR-031726
Role
alias
Source
SymMap_v2
Preferred
No
Name
l-Arctigenin
Role
alias
Source
SymMap_v2
Preferred
No
Name
连翘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Forsythia suspense
Role
TCM_name_en
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
Name
(3R,4R)-4-(3,4-dimethoxybenzyl)-3-(4-hydroxy-3-methoxy-benzyl)tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-tetrahydrofuranone
Role
alias
Source
TCMBank
Preferred
No
Name
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3S,4S)-
Role
alias
Source
TCMBank
Preferred
No
Name
2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3S-trans)-
Role
alias
Source
TCMBank
Preferred
No
Name
26687-78-5
Role
alias
Source
TCMBank
Preferred
No
Name
41328-87-4
Role
alias
Source
TCMBank
Preferred
No
Name
695QU32V04
Role
alias
Source
TCMBank
Preferred
No
Name
84413-77-4
Role
alias
Source
TCMBank
Preferred
No
Name
A1854_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000416
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS002466
Role
alias
Source
TCMBank
Preferred
No
Name
Arctigenen
Role
alias
Source
TCMBank
Preferred
No
Name
Arctigenin, trans-(+)-
Role
alias
Source
TCMBank
Preferred
No
Name
C10545
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL369142
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50233381
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2198I14
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001799
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002473154
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00025291-01
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397246
Role
alias
Source
TCMBank
Preferred
No
Name
Tocris-1777
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-2FD8L150E7 component NQWVSMVXKMHKTF-CVEARBPZSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-695QU32V04
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC899931
Role
alias
Source
TCMBank
Preferred
No
Name
arctigenin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-arctigenin(-)Arctigenin芫花Daphne genkwa(-)-Arctigenin(3R,4R)-4-(3,4-dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one7770-78-7Arctigenin, trans-((+/-)-C21H24O6U76MR9VS6MUNII-U76MR9VS6M3.泻下药(13-13)purgative medicinal3.峻下逐水药(7-7)drastic (purgative) water-expelling medicinalL-Arctigenin了哥王根; 牛蒡子; 水木雪莲; 金钟花; 五爪龙; 台湾杉; 峨参; 雪莲LIAO GE WANG GEN; NIU BANG ZI; SHUI MU XUE LIAN; JIN ZHONG HUA; WU ZHAO LONG; TAI WAN SHAN; E SHEN; XUE LIANIndian Stringbush Root; Great Burdock Fruit; Medusa Saussurea; Greenstem Forsythia; Cairo Morningglory; Cryptomeria-like Taiwania; Woodland Beakchervil; Snow Lotus2(3H)-Furanone,4-[(3,4-dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-,(3R,4R)3-Vanillyl-4-(3,4-dimethoxybenzyl)4,5-dihydro2(3H)-furanone4-(3,4-Dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydro-2(3H)-furanone4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-oneAC-11096AC1L5J31AKOS015960491ARCTIGENIN,(L)BCP13291CHEMBL1966556CTK5E4806Dihydrofuran-2-one, 4-(3,4-dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)-J3.588.084DMFCD00870597NCI60_001985NQWVSMVXKMHKTF-UHFFFAOYSA-NNSC-24871NSC24871NSC659370RTR-031726SCHEMBL381821TR-031726连翘Forsythia suspense2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal(3R,4R)-4-(3,4-dimethoxybenzyl)-3-(4-hydroxy-3-methoxy-benzyl)tetrahydrofuran-2-one(3R,4R)-4-[(3,4-Dimethoxyphenyl)methyl]dihydro-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2(3H)-furanone(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxy-phenyl)methyl]tetrahydrofuran-2-one(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]-2-tetrahydrofuranone(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one(3S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R,4R)-2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3R-trans)-2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3S,4S)-2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-methoxyphenyl)methyl)-, (3S-trans)-26687-78-541328-87-4695QU32V0484413-77-4A1854_SIGMAACon1_000416AIDS002466ArctigenenArctigenin, trans-(+)-C10545CHEMBL369142DTXSID50233381HMS2198I14MEGxp0_001799MLS002473154NCGC00025291-01SMR001397246Tocris-1777UNII-2FD8L150E7 component NQWVSMVXKMHKTF-CVEARBPZSA-NUNII-695QU32V04ZINC899931
Cross References
Trusted external identifiers retained for this final record.
Cas
7770-78-7
Hit
C0919
Herb
HBIN016609HBIN032671HBIN016610
Npass
NPC176814NPC4982
Tcmid
230181621
Tcmsp
MOL000523
Sym Map
SMIT00410SMIT14364
Tcm Id
67071094010941109421094312156121571576617408174091741017684176851956721650
Pub Chem
64981230232
Tcmbank
TCMBANKIN006842TCMBANKIN054895TCMBANKIN046908TCMBANKIN061511
Etcm Ingredient
(-)Arctigenin
Itcmdb Generated
ITX-INGREDIENT-5313D9772034ITX-INGREDIENT-D11D127C2465ITX-INGREDIENT-DC4DBA0020A8ITX-INGREDIENT-9B4A5A00D46C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70804
Jx
1.69994
Jy
1.7848
Bic
0.71723
Cic
1.04683
Phi
6.36009
Sic
0.77983
Log D
3.738
Sc 0
27
Sc 1
29
Sc 2
40
Type
Blood ingredients,Other ingredients
Alog P
3.743
Chi 0
19.3885
Chi 1
13.0496
Chi 2
11.2904
In Ch I
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Mol Wt
372.4170000000001
Pmi X
145.151
Cas Id
7770-78-7
Energy
67.92
Sc 3 C
9
Sc 3 P
53
Smiles
c1(OC([H])([H])[H])c([H])c(C([H])([H])[C@]2([H])[C@@]([H])(C([H])([H])c3c([H])c(OC([H])([H])[H])c(O[H])c([H])c3[H])C(=O)OC2([H])[H])c([H])c([H])c1OC([H])([H])[H]
Zagreb
138
37 Flag
37
Chi 3 C
1.6824
Chi 3 P
9.86344
Chi V 0
15.7286
Chi V 1
8.78757
Chi V 2
6.60039
C Count
21
Kappa 1
21.7027
Kappa 2
10.1563
Kappa 3
5.33143
Mol Log P
2.992400000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
99.829
Chi 3 Ch
0
Dipole X
0.71525
Dipole Y
1.474
Dipole Z
-0.61102
Iac Mean
1.40208
In Ch Ikey
NQWVSMVXKMHKTF-JKSUJKDBSA-N
Is Chiral
0
Ob Score
8.0548.054340767
Suppress
0
Tcm Name
芫花
Admet Bbb
-0.165
Chi V 3 C
0.80965
Chi V 3 P
4.95704
Es Sum D O
12.276
Es Sum T N
0
E Adj Equ
381.266
E Adj Mag
505.754
Hba Count
5
Hbd Count
1
Iac Total
71.5061
Jurs Rasa
0.74183
Jurs Rncg
0.15381
Jurs Rncs
5.83417
Jurs Rpcg
0.28689
Jurs Rpcs
1.73232
Jurs Rpsa
0.25816
Jurs Sasa
596.134
Jurs Tasa
442.234
Jurs Tpsa
153.9
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
105.975
Shadow Xz
64.179
Shadow Yz
32.9911
Shadow Nu
3.83824
Tcm Name2
LIAO GE WANG GEN; NIU BANG ZI; SHUI MU XUE LIAN; JIN ZHONG HUA; WU ZHAO LONG; TAI WAN SHAN; E SHEN; XUE LIAN
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/3.泻下药(13-13)/3.峻下逐水药(7-7)/芫花/structure/(+)-arctigenin.mol2
Reference
6, 658, 660, 4530, 5088, 5499, 5508, 5528
Chi V 3 Ch
0
Dipole Mag
1.7486
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
9.748
Es Sum Ss O
21.118
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.6655
Kappa 2 Am
8.73217
Kappa 3 Am
4.42851
Num Hdonors
1
Num Chains
7
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
10.918
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.801
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.188
Es Sum S Ch3
4.704
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-88.4463
Jurs Dpsa 3
68.9707
Jurs Fnsa 1
0.57418
Jurs Fnsa 2
-1.33711
Jurs Fnsa 3
-0.09148
Jurs Fpsa 1
0.42581
Jurs Fpsa 2
0.3928
Jurs Fpsa 3
0.02422
Jurs Pnsa 1
342.29
Jurs Pnsa 2
-797.097
Jurs Pnsa 3
-54.5286
Jurs Ppsa 1
253.844
Jurs Ppsa 3
14.4422
Jurs Wnsa 1
204.051
Jurs Wnsa 2
-475.177
Jurs Wnsa 3
-32.5063
Jurs Wpsa 1
151.325
Jurs Wpsa 3
8.60948
Num Pi Bonds
0
Tcm Name En
Daphne genkwa
Level1 Name
3.泻下药(13-13)
Level2 Name
3.峻下逐水药(7-7)
Admet Psa 2 D
73.836
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.631
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.179
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
3.743
Admet Ext Ppb
3.34765
Drug Likeness
0.753
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
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
6
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
4.24229
Shadow Xyfrac
0.60328
Shadow Xzfrac
0.67666
Shadow Yzfrac
0.72085
Strain Energy
45.49
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
372.157
Molecular Sasa
596.933
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.0799
Shadow Ylength
9.20681
Shadow Zlength
4.97098
Level1 Name En
purgative medicinal
Level2 Name En
drastic (purgative) water-expelling medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC
Molecular Savol
521.926
Molecule Weight
372.45
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.01312
Admet Solubility
-4.381
Canonical Smiles
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)O)OC)OC
Herb Alias Names
(-)-Arctigenin7770-78-7(+/-)-ArctigeninArctigenin, (+/-)-UNII-U76MR9VS6MU76MR9VS6MArctigenin, trans-((+/-)-C21H24O6(3R,4R)-4-(3,4-dimethoxybenzyl)-3-(4-hydroxy-3-methoxybenzyl)dihydrofuran-2(3H)-one
Minimized Energy
22.43
Molecular Weight
372.160
Molecular Volume
305.95
Molecular Weight
372.412
Molecule Formula
C21H24O6
Num Macro Chains
0
Molecular Formula
C21H24O6
Molecular Formula
C21H24O6
Molecular Formula
C21H24O6
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
103.115
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-4.693
Admet Ext Hepatotoxic
-4.35661
Admet Unknown Alog P98
0
Molecular Surface Area
385.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
74.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.172
Admet Ext Ppb Applicability#Md
10.3318
Fda Maximum Daily Dose (Fdamdd)
0.570
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.4615
Admet Ext Ppb Applicability#Mdpvalue
0.803952
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
9.69868
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.16424
Quantitative Estimate Of Drug Likeness（Qed）
0.753