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
- 27799
- Core Entity Id
- 34082
- Source Entity Count
- 1
- Preferred Name
- Marmesine
- Name En
- Pubchem Id
- 26305
- Smiles Canonical
- CC(C)(O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1
- Molecular Formula
- C14H14O4
- Molecular Weight
- 246.2620
- Inchikey
- FWYSBEAFFPBAQU-GFCCVEGCSA-N
- Inchi
- InChI=1S/C14H14O4/c1-14(2,16)10-7-17-12-6-11-8(5-9(10)12)3-4-13(15)18-11/h3-6,10,16H,7H2,1-2H3
- Isomeric Smiles
- CC(C)(C1COC2=C1C=C3C=CC(=O)OC3=C2)O
- Cas Id
- 495-32-9
- Ob Score
- 68.6210
- Mol Logp
- 1.8674
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7800
- Polar Surface Area
- 55.7600
- Molecular Volume
- 182.8100
- Alogp
- 2.0290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Nodakenitin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Marmesine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Marmesine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Marmesine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Marmesine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Marmesine;nodakenetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nodakenetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nodakenetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nodakenetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nodakenitin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nodakenitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nodakenitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nodakenetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
nodakenetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
宽叶羌活; 羌活; 独活; 白花前胡; 榆橘属; 朝鲜当归; 前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
独活;白芷,云前胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUAN YE QIANG HUO; QIANG HUO; DU HUO; BAI HUA QIAN HU; Ptelea sp; TU DANG GUI II; QIAN HU; KUAN YE QIANG HUO,QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
YUN NAN QIAN HUO;BAI ZHI;QIAN HUO;YUN QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica pubescens;Dahurian AngeIica;Yun Hogfennel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Forbes Notopterygium; Incised Notopterygium; DoubIeteeth Pubescent AngeIica; Whiteflower Hogfennel; Gigantic AngeIica ; Common HogfenneI
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Saposhnikovia divaricata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
( inverted exclamation markA)-Marmesin
Role
alias
Source
TCMBank
Preferred
No
Name
(-)-Marmesin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Marmesin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Marmesin
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-(2-Hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-2-(2-Hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Marmesin
Role
alias
Source
TCMBank
Preferred
No
Name
1/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
13710-70-8
Role
alias
Source
TCMBank
Preferred
No
Name
2'-(1''-Hydroxy-1''-methylethyl)-psoralen
Role
alias
Source
TCMBank
Preferred
No
Name
2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7h-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(1-hydroxy-isopropyl)-2,3-dihydrofurano[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2-hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
495-32-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
495-32-9
Role
alias
Source
HERB_v2
Preferred
No
Name
495-32-9
Role
alias
Source
TCMBank
Preferred
No
Name
7-(2-hydroxypropan-2-yl)-2H,6H,7H-furo[3,2-g]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 2,3-DIHYDRO-2-(1-HYDROXY-1-METHYLETHYL)-, (S)
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2g][1]-benzopyran-7-one, (-2,3-dihydro-2-(1-hydroxy-1-hydroxymethylethyl)-, (R)
Role
alias
Source
TCMBank
Preferred
No
Name
7H-furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
A1784/0075601
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LCPS5
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS071123
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000277841
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS000277841
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS000546749
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS022062475
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040764382
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040764382
Role
alias
Source
itcmdb_public
Preferred
No
Name
BAS 00015462
Role
alias
Source
TCMBank
Preferred
No
Name
C09278
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5728
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:49080
Role
alias
Source
TCMBank
Preferred
No
Name
FWYSBEAFFPBAQU-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
HMS1672K17
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3188434807
Role
alias
Source
TCMBank
Preferred
No
Name
Marmesine
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-913-428
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 340840
Role
alias
Source
TCMBank
Preferred
No
Name
Nodakenetic
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nodakenetic
Role
alias
Source
HERB_v2
Preferred
No
Name
Nodakenetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nodakenetin
Role
alias
Source
TCMBank
Preferred
No
Name
Nodakenetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Nodakenitin
Role
alias
Source
TCMBank
Preferred
No
Name
Nodakenitin
Role
alias
Source
HERB_v2
Preferred
No
Name
Nodakenitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_172287
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_468691
Role
alias
Source
TCMBank
Preferred
No
Name
PKL4EW8LPQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
PKL4EW8LPQ
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-100147
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL546574
Role
alias
Source
TCMBank
Preferred
No
Name
ST097606
Role
alias
Source
TCMBank
Preferred
No
Name
ST4038313
Role
alias
Source
TCMBank
Preferred
No
Name
STK396315
Role
alias
Source
TCMBank
Preferred
No
Name
STOCK1N-61085
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00051923
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
NodakenitinMarmesine;nodakenetinNodakenetin宽叶羌活; 羌活; 独活; 白花前胡; 榆橘属; 朝鲜当归; 前胡独活;白芷,云前胡防风KUAN YE QIANG HUO; QIANG HUO; DU HUO; BAI HUA QIAN HU; Ptelea sp; TU DANG GUI II; QIAN HU; KUAN YE QIANG HUO,QIANG HUOYUN NAN QIAN HUO;BAI ZHI;QIAN HUO;YUN QIAN HUAngelica pubescens;Dahurian AngeIica;Yun HogfennelForbes Notopterygium; Incised Notopterygium; DoubIeteeth Pubescent AngeIica; Whiteflower Hogfennel; Gigantic AngeIica ; Common HogfenneISaposhnikovia divaricata( inverted exclamation markA)-Marmesin(-)-Marmesin(2R)-2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one(2R)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one(R)-2-(1-Hydroxy-1-methylethyl)-2,3-dihydro-7H-furo(3,2-g)(1)benzopyran-7-one(R)-2-(2-Hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one(S)-Marmesin1/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H13710-70-82'-(1''-Hydroxy-1''-methylethyl)-psoralen2,3-dihydro-2-(1-hydroxy-1-methylethyl)-7h-furo[3,2-g][1]benzopyran-7-one2-(1-hydroxy-1-methyl-ethyl)-2,3-dihydrofuro[3,2-g]chromen-7-one2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one2-(1-hydroxy-isopropyl)-2,3-dihydrofurano[3,2-g]chromen-7-one2-(2-hydroxypropan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one495-32-97-(2-hydroxypropan-2-yl)-2H,6H,7H-furo[3,2-g]chromen-2-one7H-FURO(3,2-g)(1)BENZOPYRAN-7-ONE, 2,3-DIHYDRO-2-(1-HYDROXY-1-METHYLETHYL)-, (S)7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-, (R)-7H-Furo[3,2g][1]-benzopyran-7-one, (-2,3-dihydro-2-(1-hydroxy-1-hydroxymethylethyl)-, (R)7H-furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-A1784/0075601AC1LCPS5AIDS071123AKOS000277841AKOS000546749AKOS022062475AKOS040764382BAS 00015462C09278CCRIS 5728CHEBI:49080FWYSBEAFFPBAQU-UHFFFAOYSA-NHMS1672K17InChI=1/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2HMCULE-3188434807MolPort-001-913-428NSC 340840NodakeneticOprea1_172287Oprea1_468691PKL4EW8LPQQ-100147SCHEMBL546574ST097606ST4038313STK396315STOCK1N-61085ZINC000519231.解表药(28-28)15.祛风湿药(23-26)exterior-releasing medicinalwind-dampness dispelling medicinal1.发散风寒药(16-16)1.祛风湿散寒药(13-13)wind-cold-dispersingwind-dampness dispelling and cold dispersing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
495-32-9
Herb
HBIN034507HBIN037193HBIN037196
Npass
NPC215179NPC253574
Tcmid
156363149931714
Tcmsp
MOL004793MOL011748
Sym Map
SMIT00315SMIT06647SMIT19329SMIT19390
Tcm Id
2252
Pub Chem
2630549874704
Tcmbank
TCMBANKIN040343TCMBANKIN053080TCMBANKIN053723TCMBANKIN059099
Etcm Ingredient
Marmesinenodakenetin
Itcmdb Generated
ITX-INGREDIENT-5A36E64DE6F9ITX-INGREDIENT-6EC281019AB6ITX-INGREDIENT-9F6A0E5C81C3ITX-INGREDIENT-D5E56827F5A0ITX-INGREDIENT-D8C15BB0F8A0ITX-INGREDIENT-F8C339455DC4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.239093.30827
Jx
1.903692.11763
Jy
1.992642.21654
Bic
0.681210.71239
Cic
0.861650.93082
Phi
2.201952.41486
Sic
0.776770.79336
Log D
2.0292.472
Sc 0
18
Sc 1
20
Sc 2
31
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
2.0292.472
Chi 0
12.9138
Chi 1
8.43167
Chi 2
8.964298.9643
In Ch I
InChI=1S/C14H14O4/c1-14(2,16)10-7-17-12-6-11-8(5-9(10)12)3-4-13(15)18-11/h3-6,10,16H,7H2,1-2H3InChI=1S/C14H14O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-5,7,12,16H,6H2,1-2H3/t12-/m1/s1
Mol Wt
246.262
Pmi X
45.941346.338846.6579
Cas Id
495-32-9
Energy
38.0738.7442.01
Sc 3 C
10
Sc 3 P
39
Smiles
C1(=O)Oc(c([H])c(O[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])O[H])C2([H])[H])c2c3[H])c3C([H])=C1[H]CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)Oc1([H])c(C([H])([H])[C@]([H])(C(C([H])([H])[H])(O[H])C([H])([H])[H])O2)c2c([H])c3c1C([H])=C([H])C(=O)O3c12c(oc(C(C([H])([H])[H])(O[H])C([H])([H])[H])c1[H])c([H])c3c(C([H])=C([H])C(=O)O3)c2[H]
Zagreb
102
37 Flag
37
Chi 3 C
2.4657
Chi 3 P
6.67898
Chi V 0
10.058710.2658
Chi V 1
5.636965.89166
Chi V 2
4.851955.21646
C Count
14
Kappa 1
13.005
Kappa 2
4.52861
Kappa 3
2.52465
Mol Log P
1.86742.0399
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
66.21466.414
Chi 3 Ch
0
Dipole X
0.385430.698195.73125
Dipole Y
3.072435.562075.85408
Dipole Z
0.07491.347392.1729
Iac Mean
1.418561.42947
In Ch Ikey
FWYSBEAFFPBAQU-GFCCVEGCSA-NYGWFATZZDWWLRC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
68.62168.6214672884.7695738784.769574;68.62146784.77
Suppress
01
Tcm Name
宽叶羌活; 羌活; 独活; 白花前胡; 榆橘属; 朝鲜当归; 前胡独活;白芷,云前胡防风
Admet Bbb
-0.333-0.412
Chi V 3 C
1.088761.20517
Chi V 3 P
2.861253.26492
Es Sum D O
11.14611.159
Es Sum T N
0
E Adj Equ
248.885
E Adj Mag
369.16
Hba Count
3
Hbd Count
0
Iac Total
42.884245.3941
Jurs Rasa
0.674580.68527
Jurs Rncg
0.269960.27385
Jurs Rncs
10.066210.760510.9739
Jurs Rpcg
0.413750.43196
Jurs Rpcs
3.651583.755923.99735
Jurs Rpsa
0.314720.32541
Jurs Sasa
408.842410.311410.961
Jurs Tasa
276.789280.17281.62
Jurs Tpsa
128.671129.342133.522
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
63.943664.341565.1447
Shadow Xz
44.3844.401745.102
Shadow Yz
23.054123.556523.8775
Shadow Nu
2.381672.419352.56387
Tcm Name2
KUAN YE QIANG HUO; QIANG HUO; DU HUO; BAI HUA QIAN HU; Ptelea sp; TU DANG GUI II; QIAN HU; KUAN YE QIANG HUO,QIANG HUOYUN NAN QIAN HUO;BAI ZHI;QIAN HUO;YUN QIAN HU
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/防风/structure/nodakenetin.mol2/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/独活/structure/3D/nodakenetin.mol2/TCM_database/2003_3d_all/6314.mol2
Reference
297, 566, 658, 660, 900
Chi V 3 Ch
0
Dipole Mag
5.735916.283256.50328
Es Sum Aa N
0
Es Sum Aa O
05.568
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.9049.972
Es Sum Ss O
10.8165.086
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.195911.592
Kappa 2 Am
3.540163.7498
Kappa 3 Am
1.889062.0216
Num Hdonors
1
Num Chains
4
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
3.6635.326
Es Sum Aa Nh
0
Es Sum Aaa C
01.46
Es Sum Aas C
1.7843.096
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.0853.135
Es Sum Dss C
-0.376-0.393
Es Sum S Ch3
3.3143.451
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-162.672-165.866-212.26
Jurs Dpsa 3
48.501449.061649.3538
Jurs Fnsa 1
0.697910.702840.75865
Jurs Fnsa 2
-1.00232-1.0094-1.06277
Jurs Fnsa 3
-0.10676-0.10705-0.10849
Jurs Fpsa 1
0.241340.297150.30208
Jurs Fpsa 2
0.169410.19980.20311
Jurs Fpsa 3
0.011790.011870.01233
Jurs Pnsa 1
286.817287.354311.285
Jurs Pnsa 2
-411.911-412.683-436.064
Jurs Pnsa 3
-43.646-43.9911-44.5126
Jurs Ppsa 1
121.488124.14499.0257
Jurs Ppsa 3
4.841144.855435.07054
Jurs Wnsa 1
117.482117.87127.724
Jurs Wnsa 2
-168.722-169.279-178.922
Jurs Wnsa 3
-17.8443-18.0786-18.264
Jurs Wpsa 1
40.631349.669251.0185
Jurs Wpsa 3
1.98511.986372.08379
Num Pi Bonds
0
Tcm Name En
Angelica pubescens;Dahurian AngeIica;Yun Hogfennel Forbes Notopterygium; Incised Notopterygium; DoubIeteeth Pubescent AngeIica; Whiteflower Hogfennel; Gigantic AngeIica ; Common HogfenneISaposhnikovia divaricata
Level1 Name
1.解表药(28-28)15.祛风湿药(23-26)
Level2 Name
1.发散风寒药(16-16)1.祛风湿散寒药(13-13)
Admet Psa 2 D
55.97659.6
Es Count Aa N
0
Es Count Aa O
01
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
12
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
00.66
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.2680
Es Sum Sss Nh
0
Es Sum Ssss C
-0.897-1.036
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.0292.472
Admet Ext Ppb
-0.056947-2.82632
Drug Likeness
0.780.782
Es Count Aa Ch
23
Es Count Aa Nh
0
Es Count Aaa C
02
Es Count Aas C
34
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
4
Num Fragments
1
Num Hydrogens
1214
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
3.031983.037063.08668
Shadow Xyfrac
0.725190.731340.74465
Shadow Xzfrac
0.602870.623130.63071
Shadow Yzfrac
0.632350.660710.67564
Strain Energy
21.722.6723.9
Es Count Ss Ch2
01
Es Count Ss Nh2
0
Es Count Sss Ch
01
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
244.074246.089
Molecular Sasa
404.472407.649
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.23313.24113.4348
Shadow Ylength
6.511716.607216.70061
Shadow Zlength
5.240035.469615.55951
Level1 Name En
exterior-releasing medicinalwind-dampness dispelling medicinal
Level2 Name En
wind-cold-dispersingwind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(C)(C1COC2=C1C=C3C=CC(=O)OC3=C2)OCC(C)([C@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O
Molecular Savol
359.834360.053
Molecule Weight
230.28246.28
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
34
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.3906-6.15433
Admet Solubility
-3.156-3.728
Canonical Smiles
CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OCC(C)(C1COC2=C1C=C3C=CC(=O)OC3=C2)O
Herb Alias Names
AKOS000277841AKOS040764382
Minimized Energy
14.1716.0720.31
Molecular Weight
230.090246.090
Molecular Volume
182.81195.16196.19
Molecular Weight
244.243246.259246.26
Molecule Formula
C14H14O4
Num Macro Chains
0
Molecular Formula
C14H14O3+C14H14O4
Molecular Formula
C14H12O4C14H14O4
Molecular Formula
C14H14O4
Num Rotatable Bonds
1
Num Aromatic Bonds
106
Num Aromatic Rings
12
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6647.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
101.76291.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.884-3.691
Admet Ext Hepatotoxic
-2.049381.50539
Admet Unknown Alog P98
0
Molecular Surface Area
242.85243.13
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
01
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.7659.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2230.251
Admet Ext Ppb Applicability#Md
12.358913.2507
Fda Maximum Daily Dose (Fdamdd)
0.5340.712
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.130515.9567
Admet Ext Ppb Applicability#Mdpvalue
0.0022960.0394
Molecular Fractional Polar Surface Area
0.2290.245
Admet Ext Hepatotoxic Applicability#Md
12.226412.5951
Admet Ext Cyp2 D6 Applicability#Mdpvalue
00.000223
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000631.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.4220.780