Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 9Herb: 12Ingredient: 1Reference: 3Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25083
- Core Entity Id
- 31075
- Source Entity Count
- 1
- Preferred Name
- Luteolin
- Name En
- Pubchem Id
- 5280445
- Smiles Canonical
- O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
- Molecular Formula
- C15H10O6
- Molecular Weight
- 286.2390
- Inchikey
- IQPNAANSBPBGFQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
- Isomeric Smiles
- C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
- Cas Id
- 491-70-3
- Ob Score
- 36.1626
- Mol Logp
- 2.2824
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5110
- Polar Surface Area
- 107.2200
- Molecular Volume
- 201.6800
- Alogp
- 2.1680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Luteolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Luteolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Luteolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Luteolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
石榴皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Punica granatum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-oxylato-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-)
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5,7-Tetrahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5,7-Tetrahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3′,4′,5,7-Tetrahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4-(5,7-dihydroxy-4-oxo-1-benzopyran-2-yl)-2-hydroxyphenolate
Role
alias
Source
TCMBank
Preferred
No
Name
4-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenolate
Role
alias
Source
TCMBank
Preferred
No
Name
491-70-3
Role
alias
Source
TCMBank
Preferred
No
Name
491-70-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-70-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,3',4'-Tetrahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-05-00296 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
62696_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
A827664
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000223
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS001406
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001011
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0292084
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000919
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 75590
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. Natural Yellow 2
Role
alias
Source
TCMBank
Preferred
No
Name
C01514
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-491-70-3
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3790
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15864
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:57545
Role
alias
Source
TCMBank
Preferred
No
Name
Cyanidenon 1470
Role
alias
Source
TCMBank
Preferred
No
Name
Digitoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
Digitoflavone
Role
alias
Source
TCMBank
Preferred
No
Name
Digitoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-741-0
Role
alias
Source
TCMBank
Preferred
No
Name
FLAVONE, 3',4',5,7-TETRAHYDROXY-
Role
alias
Source
TCMBank
Preferred
No
Name
Flacitran
Role
alias
Source
itcmdb_public
Preferred
No
Name
Flacitran
Role
alias
Source
TCMBank
Preferred
No
Name
Flacitran
Role
alias
Source
HERB_v2
Preferred
No
Name
L9283_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000660
Role
alias
Source
TCMBank
Preferred
No
Name
Luteoline
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteoline
Role
alias
Source
TCMBank
Preferred
No
Name
Luteolol
Role
alias
Source
TCMBank
Preferred
No
Name
Luteolol
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolol
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000143
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000697655
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016467-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016467-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142375-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00142375-02
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_849964
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000870
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000870
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000870
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000870
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_122
Role
alias
Source
TCMBank
Preferred
No
Name
S00110
Role
alias
Source
TCMBank
Preferred
No
Name
SMP2_000042
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000326896
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002840
Role
alias
Source
TCMBank
Preferred
No
Name
ST024703
Role
alias
Source
TCMBank
Preferred
No
Name
Salifazide
Role
alias
Source
HERB_v2
Preferred
No
Name
Salifazide
Role
alias
Source
itcmdb_public
Preferred
No
Name
TNP00073
Role
alias
Source
TCMBank
Preferred
No
Name
Weld Lake
Role
alias
Source
itcmdb_public
Preferred
No
Name
Weld Lake
Role
alias
Source
HERB_v2
Preferred
No
Name
Weld Lake
Role
alias
Source
TCMBank
Preferred
No
Name
Yama kariyasu
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00008613
Role
alias
Source
TCMBank
Preferred
No
Name
luteolin
Role
alias
Source
TCMBank
Preferred
No
Name
luteolin-7-olate anion
Role
alias
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Epimedium sagittatum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Epimedium Herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
epimedin A
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
大戟科属;落花生;西番莲科;黑水缬草;雄蕊钻鼠尾草;南川冠唇花;菊科;密蒙花;黄花蒿;药用蒲公英;芫花;金沸草;豆科;夏枯草;假马齿苋;蛋黄木犀草;荆芥;大车前;黄褐毛忍冬;无距耧斗菜;水木雪莲;湿生扁蕾;狼杷草;鸡眼草;繖形科属（繖形科）;金银花(忍冬);山莴苣;菊花;玄参科;野菊花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
family Euphorbiaceae spp.;LUO HUA SHENG;family Passifloraceae spp. (Passifloraceae).;HEI SHUI XIE CAO;XIONG RUI ZHUANG SHU WEI CAO;NAN CHUAN GUAN CHUN HUA;family Asteraceae spp. (Asteraceae);MI MENG HUA;HUANG HUA HAO;YAO YONG PU GONG YING;YUAN HUA;JIN FEI CAO;family Fabaceae spp. (Fabaceae);XIA KU CAO;JIA MA CHI XIAN;DAN HUANG MU XI CAO;family Cistaceae spp. (Cistaceae);JING JIE;DA CHE QIAN;HUANG HE MAO REN DONG;WU JU LOU DOU CAI;SHUI MU XUE LIAN;SHI SHENG BIAN LEI;LANG PA CAO;JI YAN CAO;family Apiaceae spp. (Apiaceae);JIN YIN HUA;SHAN WO JU;JU HUA;XUAN FU HUA CAO;Occurs in many plants;family Scrophulariaceae spp. (Scrophulariaceae);YE JU HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peanut;Amur Valeriana;Staminate Sage*;Prain Microtoena;Pale Butterflybush ;Sweet Wormwood;Officinal Dandelion ;Lilac Daphne;Japanese Inula;Common Selfheal;Coastal;Medusa Saussurea;Swampy;Bur Beggarticks Gentianopsis Waterhyssop;Fineleaf;Yellowhair;Spurless Columbine Honeysuckle Schizonepeta;Rippleseed Plantain;Striate Kummerowia;Japanese Honeysuckle;Indian Lettuce;Florists Chrysanthemum Flower;Indian Wild Chrysanthemum Flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
诃子; 菊花; 儿茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Medicine Terminalia Fruit; Chrysanthemum morifolium Ramat; ER CHA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
马齿苋; 金银花; 蒲公英; 紫苏; 党蔘; 车前子; 旋覆花; 太子蔘; 薄荷; 密蒙花; 苏子; 浮萍
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Portulaca oleracea; Lonicera confuse; Dandelion; Perilla frutescens; Codonopsis pilosula; Plantain herb; Lonicera confuse; Pseudostellaria heterophylla; Lonicera confuse; Mentha haplocalyx Briq; Buddleja officinalis; Perillaseed; Lonicera confuse; Spirodela polyrrhiza
Role
TCM_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
大蓟;泽兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA JI;ZE LAN
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.凉血止血药(8-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-cooling hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
石榴皮Punica granatum2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-benzopyrone2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-oxylato-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromone2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-)3',4',5,7-Tetrahydroxyflavone3′,4′,5,7-Tetrahydroxyflavone4-(5,7-dihydroxy-4-oxo-1-benzopyran-2-yl)-2-hydroxyphenolate4-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenolate491-70-34H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy- (9CI)4H-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-5,7,3',4'-Tetrahydroxyflavone5-18-05-00296 (Beilstein Handbook Reference)62696_FLUKAA827664ACon1_000223AIDS001406BPBio1_001011BRN 0292084BSPBio_000919C.I. 75590C.I. Natural Yellow 2C01514CAS-491-70-3CCRIS 3790CHEBI:15864CHEBI:57545Cyanidenon 1470DigitoflavoneEINECS 207-741-0FLAVONE, 3',4',5,7-TETRAHYDROXY-FlacitranL9283_SIGMALopac0_000660LuteolineLuteololMEGxp0_000143MLS000697655NCGC00016467-01NCGC00016467-02NCGC00142375-01NCGC00142375-02Oprea1_849964Prestwick0_000870Prestwick1_000870Prestwick2_000870Prestwick3_000870Prestwick_122S00110SMP2_000042SMR000326896SPBio_002840ST024703SalifazideTNP00073Weld LakeYama kariyasuZINC00008613luteolin-7-olate anion14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal淫羊藿Epimedium sagittatumEpimedium Herbepimedin A13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal大戟科属;落花生;西番莲科;黑水缬草;雄蕊钻鼠尾草;南川冠唇花;菊科;密蒙花;黄花蒿;药用蒲公英;芫花;金沸草;豆科;夏枯草;假马齿苋;蛋黄木犀草;荆芥;大车前;黄褐毛忍冬;无距耧斗菜;水木雪莲;湿生扁蕾;狼杷草;鸡眼草;繖形科属（繖形科）;金银花(忍冬);山莴苣;菊花;玄参科;野菊花family Euphorbiaceae spp.;LUO HUA SHENG;family Passifloraceae spp. (Passifloraceae).;HEI SHUI XIE CAO;XIONG RUI ZHUANG SHU WEI CAO;NAN CHUAN GUAN CHUN HUA;family Asteraceae spp. (Asteraceae);MI MENG HUA;HUANG HUA HAO;YAO YONG PU GONG YING;YUAN HUA;JIN FEI CAO;family Fabaceae spp. (Fabaceae);XIA KU CAO;JIA MA CHI XIAN;DAN HUANG MU XI CAO;family Cistaceae spp. (Cistaceae);JING JIE;DA CHE QIAN;HUANG HE MAO REN DONG;WU JU LOU DOU CAI;SHUI MU XUE LIAN;SHI SHENG BIAN LEI;LANG PA CAO;JI YAN CAO;family Apiaceae spp. (Apiaceae);JIN YIN HUA;SHAN WO JU;JU HUA;XUAN FU HUA CAO;Occurs in many plants;family Scrophulariaceae spp. (Scrophulariaceae);YE JU HUAPeanut;Amur Valeriana;Staminate Sage*;Prain Microtoena;Pale Butterflybush ;Sweet Wormwood;Officinal Dandelion ;Lilac Daphne;Japanese Inula;Common Selfheal;Coastal;Medusa Saussurea;Swampy;Bur Beggarticks Gentianopsis Waterhyssop;Fineleaf;Yellowhair;Spurless Columbine Honeysuckle Schizonepeta;Rippleseed Plantain;Striate Kummerowia;Japanese Honeysuckle;Indian Lettuce;Florists Chrysanthemum Flower;Indian Wild Chrysanthemum Flower诃子; 菊花; 儿茶Medicine Terminalia Fruit; Chrysanthemum morifolium Ramat; ER CHA马齿苋; 金银花; 蒲公英; 紫苏; 党蔘; 车前子; 旋覆花; 太子蔘; 薄荷; 密蒙花; 苏子; 浮萍Portulaca oleracea; Lonicera confuse; Dandelion; Perilla frutescens; Codonopsis pilosula; Plantain herb; Lonicera confuse; Pseudostellaria heterophylla; Lonicera confuse; Mentha haplocalyx Briq; Buddleja officinalis; Perillaseed; Lonicera confuse; Spirodela polyrrhiza3.清热解毒药(30-30)heat-clearing and detoxicating medicinal大蓟;泽兰DA JI;ZE LAN7.止血药(25-26)hemostatic medicinal1.凉血止血药(8-9)blood-cooling hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
491-70-3
Hit
C0199
Herb
HBIN033803
Npass
NPC279121
Tcmid
13130
Tcmsp
MOL000006
Sym Map
SMIT00002
Tcm Id
10829108301083110832132511325213253132541325713258132591326013261132621326313264132651326613267132681326913270132711327213273132741327513276132771327813279132801328113282138231460114602146031460414968158641586516078161221684616848168491685018464184651846618467184681846918472184731847418475184761847718478184791848020323203242032520326203272032820329232582325923260232612858
Pub Chem
5280445
Tcmbank
TCMBANKIN042858TCMBANKIN050534TCMBANKIN050835TCMBANKIN052939TCMBANKIN055414TCMBANKIN057706
Itcmdb Generated
ITX-INGREDIENT-BCC0DDCDBED7ITX-INGREDIENT-1923298D38EDITX-INGREDIENT-20CDC3467C0FITX-INGREDIENT-B5DED67FE2A4ITX-INGREDIENT-5007316A1901
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.46328
Jx
2.00662
Jy
2.10343
Bic
0.69906
Cic
0.92903
Phi
3.16908
Sic
0.78848
Log D
0.979
Sc 0
21
Sc 1
23
Sc 2
34
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
2.168
Chi 0
15.1459
Chi 1
9.95239
Chi 2
9.62775
In Ch I
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
Mol Wt
286.239
Pmi X
111.581
Cas Id
491-70-3
Energy
31.1
Sc 3 C
9
Sc 3 P
45
Smiles
c1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C([H])C3=O)c3c(O[H])c1[H]
Zagreb
114
37 Flag
37
Chi 3 C
1.84259
Chi 3 P
7.92317
Chi V 0
10.5695
Chi V 1
5.97688
Chi V 2
4.51642
C Count
15
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.2
Mol Log P
2.282400000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.822
Chi 3 Ch
0
Dipole X
-0.93482
Dipole Y
3.97942
Dipole Z
0.0003
Iac Mean
1.49186
In Ch Ikey
IQPNAANSBPBGFQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
36.16262936.1626293436.163
Suppress
0
Tcm Name
石榴皮
Chi V 3 C
0.59079
Chi V 3 P
3.05455
Es Sum D O
12.043
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
46.2477
Jurs Rasa
0.4788
Jurs Rncg
0.16907
Jurs Rncs
8.8768
Jurs Rpcg
0.22441
Jurs Rpcs
1.57185
Jurs Rpsa
0.52119
Jurs Sasa
446.928
Jurs Tasa
213.992
Jurs Tpsa
232.936
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.2581
Shadow Xz
38.7437
Shadow Yz
23.7893
Shadow Nu
4.06005
Tcm Name2
Epimedium sagittatum
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/石榴皮/structure/3D/Luteolin.mol2
Reference
2, 4, 369, 602, 658, 660, 1521, 3029, 4214, 4415, 4416, 4530, 4664, 4689, 4752, 5400, 5501, 5508, 5535
Chi V 3 Ch
0
Dipole Mag
4.08774
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
37.894
Es Sum Ss O
5.472
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6247
Kappa 2 Am
4.88456
Kappa 3 Am
2.37648
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.212
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.923
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.157
Es Sum Dss C
-0.358
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-284.139
Jurs Dpsa 3
89.4253
Jurs Fnsa 1
0.81788
Jurs Fnsa 2
-1.74496
Jurs Fnsa 3
-0.18602
Jurs Fpsa 1
0.18211
Jurs Fpsa 2
0.15685
Jurs Fpsa 3
0.01407
Jurs Pnsa 1
365.534
Jurs Pnsa 2
-779.868
Jurs Pnsa 3
-83.137
Jurs Ppsa 1
81.3943
Jurs Ppsa 3
6.28834
Jurs Wnsa 1
163.367
Jurs Wnsa 2
-348.545
Jurs Wnsa 3
-37.1562
Jurs Wpsa 1
36.3774
Jurs Wpsa 3
2.81043
Num Pi Bonds
0
Tcm Name En
Punica granatum
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
109.492
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
2.168
Admet Ext Ppb
-2.4864
Drug Likeness
0.511
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
0
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
10
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.4145
Shadow Xyfrac
0.63619
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.78518
Strain Energy
33
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
286.048
Molecular Sasa
443.047
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8049
Shadow Ylength
8.9106
Shadow Zlength
3.40019
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
Molecular Savol
397.894
Molecule Weight
286.25
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
1.55916
Admet Solubility
-2.856
Canonical Smiles
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
Herb Alias Names
491-70-33',4',5,7-TetrahydroxyflavoneDigitoflavoneLuteolol2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-oneFlacitranLuteolineSalifazideWeld Lake
Minimized Energy
-1.9
Molecular Volume
201.68
Molecular Weight
286.236
Molecule Formula
C15H10O6|C15H11O6|C15H9O6
Num Macro Chains
0
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.872
Admet Ext Hepatotoxic
0.525713
Admet Unknown Alog P98
0
Molecular Surface Area
257.83
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
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.432
Admet Ext Ppb Applicability#Md
11.3257
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.42243
Admet Ext Ppb Applicability#Mdpvalue
0.324079
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
8.58253
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.61771
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.66647