ITCMDBv1
IngredientID 31391

Quercitrin

C21H20O11

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 7Target: 12Links: 31
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
31391
Core Entity Id
38079
Source Entity Count
1
Preferred Name
Quercitrin
Name En
Pubchem Id
12314859
Smiles Canonical
C[C@H]1O[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
Molecular Formula
C21H20O11
Molecular Weight
448.3800
Inchikey
OXGUCUVFOIWWQJ-FOJOTVKPSA-N
Inchi
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21+/m0/s1
Isomeric Smiles
C[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Cas Id
522-12-3
Ob Score
1.6590
Mol Logp
0.4887
Num H Donors
7
Num H Acceptors
11
Num Rotatable Bonds
3
Drug Likeness
0.2760
Polar Surface Area
186.0000
Molecular Volume
323.4400
Alogp
0.5890

Names

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

Name
2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-O- Rhamnoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-Rhamnooside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3s,4r,5s,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2r,3s,4r,5s,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-O- Rhamnoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-O-Alpha-L-Rhamnoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-Rhamnooside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercetin-3-o-alpha-l-rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-o-alpha-l-rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-o-rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercetin-3-o-rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-rhamnoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercetin-3-rhamnoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercitrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Quercitrin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Quercitrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercitrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quercitroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quercitroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
quercetin 3-rhamnoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
quercetin-3-rhamnoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
quercitrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
柴胡;鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
赤杨;油柑叶;虎杖;虎杖叶;欧洲七叶树;鱼腥草;天荞麦根;侧柏叶;多穗蓼;满山红;一枝黄花;蕓籉;黑子立国际蔘;岭南杜鹃;水蓼;红筷子;芒萁骨;紫金牛;着色栎;萹蓄;龙眼叶;猫眼草;三白草;山樱桃;水麻芀;贯叶连翘;杨梅树皮;窄叶半枫荷;欧洲油菜;桑寄生;白果叶(银杏叶)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHI YANG;YOU GAN YE;HU ZHANG;HU ZHANG YE;OU ZHOU QI YE SHU;YU XING CAO;TIAN QIAO MAI GEN;CE BAI YE;DUO SUI LIAO;MAN SHAN HONG;YI ZHI HUANG HUA;YUN TAI;HEI ZI LI GUO JI SHENG;LING NAN DU JUAN;SHUI LIAO;HONG KUAI ZI;MANG QI GU;ZI JIN NIU;ZHUO SE LI;BIAN XU;LONG YAN YE;MAO YAN CAO;SAN BAI CAO;Occurs in many plants;RI BEN GUI DENG QING;SHAN YING TAO;SHUI MA TIAO;GUAN YE LIAN QIAO;YANG MEI SHU PI;ZHAI YE BAN FENG HE;OW ZHOU YOU CAI;SANG JI SHENG;BAI GUO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Japanese Alder;Emblic Leafflower Leaf;Japanese Fleeceflower;Japanese Fleeceflower Leaf;Horsechestnut;Heartleaf Houttuynia;Golden Buckwheat Root;Chinese Arborvitae Leaf;Manyspike Knotweed;Dahurian Rhododendron;Common Goldenrod;Rape ;Black-purple Scurrula*;Lingnan Rhododendron*;Red-knees ;Willowherb (Firewood);Dichotoma Forked Fern;Japanese Ardisia;Black Oak;Common Knotgrass;Longan Leaf;Crescent-shaped Euphorbia;Chinese LizardtaiI;Bronzeleaf Rodgersflower;Downy Cherry;Thunberg Knotweed;Common St.John’swort;Chinese Waxmyrtle Bark;Lanceleaf Wingseedtree;Rape;Parasite Scurrula;Ginkgo Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Radix Bupleuri;Houttuynia cordata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-beta-L-galactopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-beta-L-galactopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
522-12-3
Role
alias
Source
HERB_v2
Preferred
No
Name
522-12-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:75886
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:75886
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC829416
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC829416
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27145624
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27145624
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-L-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-O-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-O-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin-3-L-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercimelin
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercimelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercitroside
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercitroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17628907
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17628907
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4231497
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4231497
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thujin
Role
alias
Source
HERB_v2
Preferred
No
Name
Thujin
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercetin 3-O-beta-L-fucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
quercetin 3-O-beta-L-fucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
quercitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28);2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
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
2.发散风热药(12-12)
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
wind-heat dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Chromone2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-ChromoneQuercetin-3-O- RhamnosideQuercetin-3-RhamnoosideQuercetin-3-O-Alpha-L-RhamnosideQuercetin-3-o-rhamnosideQuercetin-3-rhamnosideQuercitrosidequercetin 3-rhamnoside柴胡;鱼腥草赤杨;油柑叶;虎杖;虎杖叶;欧洲七叶树;鱼腥草;天荞麦根;侧柏叶;多穗蓼;满山红;一枝黄花;蕓籉;黑子立国际蔘;岭南杜鹃;水蓼;红筷子;芒萁骨;紫金牛;着色栎;萹蓄;龙眼叶;猫眼草;三白草;山樱桃;水麻芀;贯叶连翘;杨梅树皮;窄叶半枫荷;欧洲油菜;桑寄生;白果叶(银杏叶)鱼腥草Bupleurum chinenseCHI YANG;YOU GAN YE;HU ZHANG;HU ZHANG YE;OU ZHOU QI YE SHU;YU XING CAO;TIAN QIAO MAI GEN;CE BAI YE;DUO SUI LIAO;MAN SHAN HONG;YI ZHI HUANG HUA;YUN TAI;HEI ZI LI GUO JI SHENG;LING NAN DU JUAN;SHUI LIAO;HONG KUAI ZI;MANG QI GU;ZI JIN NIU;ZHUO SE LI;BIAN XU;LONG YAN YE;MAO YAN CAO;SAN BAI CAO;Occurs in many plants;RI BEN GUI DENG QING;SHAN YING TAO;SHUI MA TIAO;GUAN YE LIAN QIAO;YANG MEI SHU PI;ZHAI YE BAN FENG HE;OW ZHOU YOU CAI;SANG JI SHENG;BAI GUO YEHouttuynia cordataJapanese Alder;Emblic Leafflower Leaf;Japanese Fleeceflower;Japanese Fleeceflower Leaf;Horsechestnut;Heartleaf Houttuynia;Golden Buckwheat Root;Chinese Arborvitae Leaf;Manyspike Knotweed;Dahurian Rhododendron;Common Goldenrod;Rape ;Black-purple Scurrula*;Lingnan Rhododendron*;Red-knees ;Willowherb (Firewood);Dichotoma Forked Fern;Japanese Ardisia;Black Oak;Common Knotgrass;Longan Leaf;Crescent-shaped Euphorbia;Chinese LizardtaiI;Bronzeleaf Rodgersflower;Downy Cherry;Thunberg Knotweed;Common St.John’swort;Chinese Waxmyrtle Bark;Lanceleaf Wingseedtree;Rape;Parasite Scurrula;Ginkgo LeafRadix Bupleuri;Houttuynia cordata2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-chromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromenone2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-chromenone2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-beta-L-galactopyranoside522-12-3CHEBI:75886NSC829416Q27145624Quercetin 3-L-rhamnosideQuercetin 3-O-rhamnosideQuercetin-3-L-rhamnosideQuercetrinQuercimelinSCHEMBL17628907SCHEMBL4231497Thujinquercetin 3-O-beta-L-fucopyranoside1.解表药(28-28);2.清热药(64-64)2.清热药(64-64)exterior-releasing medicinalheat-clearing medicinal2.发散风热药(12-12)3.清热解毒药(30-30)heat-clearing and detoxicating medicinalwind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas
522-12-3
Hit
C0354C1072
Herb
HBIN003872HBIN003875HBIN041604HBIN041661HBIN041667HBIN041716HBIN041726HBIN041731
Npass
NPC15970NPC173637NPC284512NPC306207NPC317489
Tcmid
1839625091251182944832723332683489636880
Tcmsp
MOL000701MOL001000MOL003345MOL004369MOL009308MOL010172
Sym Map
SMIT00068SMIT02423SMIT03484SMIT05429SMIT06298SMIT10457SMIT11241SMIT18773SMIT26394
Tcm Id
114981149913515135161351713518135191352014171420142115131160301704020628206292063020631206329872
Pub Chem
1231485952804595320852532085453539155359430
Tcmbank
TCMBANKIN010388TCMBANKIN014608TCMBANKIN029384TCMBANKIN044083TCMBANKIN050664TCMBANKIN055778TCMBANKIN060160
Etcm Ingredient
quercetin 3-rhamnosidequercitrin
Itcmdb Generated
ITX-INGREDIENT-083B0436691DITX-INGREDIENT-5656D22FF7B5ITX-INGREDIENT-5F5BB5EDAC98ITX-INGREDIENT-70A291AD5946ITX-INGREDIENT-92BA54DAF23AITX-INGREDIENT-B0BF5F633A8AITX-INGREDIENT-E129D986B8AFITX-INGREDIENT-EB7E5A4D9B2B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.92922
Jx
1.7357
Jy
1.85139
Bic
0.72411
Cic
1.07077
Phi
5.95819
Sic
0.78584
Log D
-0.043-0.6
Sc 0
32
Sc 1
35
Sc 2
53
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
0.5891
Chi 0
23.3171
Chi 1
15.0783
Chi 2
14.6276
In Ch I
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17+,18-,21+/m0/s1InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15+,17-,18+,21-/m1/s1InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21+/m0/s1InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
Mol Wt
448.3800000000001
Pmi X
632.148634.083634.315
Cas Id
522-12-3
Energy
37.9960.0560.22
Sc 3 C
15
Sc 3 P
73
Smiles
C1(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])C(c4c(O1)c([H])c(O[H])c([H])c4O[H])=OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)Oc1([H])c(OC(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C(O[C@](C([H])([H])[H])(OC3(C([H])([H])[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@](C([H])([H])[H])(O[H])[C@@]3(C([H])([H])[H])O[H])C4=O)c4c(O[H])c ([H])c1O[H]c1([H])c([H])c(C(Oc(c([H])c(O[H])c([H])c2O[H])c2C3=O)=C3O[C@]4([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O4)c([H])c(O[H])c1O[H]
Zagreb
176
37 Flag
37
Chi 3 C
2.88456
Chi 3 P
12.8815
Chi V 0
16.537
Chi V 1
9.49604
Chi V 2
7.43018
C Count
2126
Kappa 1
25.1037
Kappa 2
9.93236
Kappa 3
4.89772
Mol Log P
0.4887000000000004
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1v1,v2v2
Alog P Mr
106.315
Chi 3 Ch
0
Dipole X
-0.03081-0.409614.0173
Dipole Y
2.791774.626264.87309
Dipole Z
-1.061561.067732.50241
Iac Mean
1.53253
In Ch Ikey
OXGUCUVFOIWWQJ-FOJOTVKPSA-NOXGUCUVFOIWWQJ-HQBVPOQASA-NOXGUCUVFOIWWQJ-HRMUIRTGSA-NOXGUCUVFOIWWQJ-TUPRLDOISA-N
Is Chiral
0
Ob Score
1.6591.6592431.6592430222.6085670254.037653074.037653;1.659243;5.8112694.0385.8117.0077.0070626417.007063
Suppress
0
Tcm Name
柴胡;鱼腥草赤杨;油柑叶;虎杖;虎杖叶;欧洲七叶树;鱼腥草;天荞麦根;侧柏叶;多穗蓼;满山红;一枝黄花;蕓籉;黑子立国际蔘;岭南杜鹃;水蓼;红筷子;芒萁骨;紫金牛;着色栎;萹蓄;龙眼叶;猫眼草;三白草;山樱桃;水麻芀;贯叶连翘;杨梅树皮;窄叶半枫荷;欧洲油菜;桑寄生;白果叶(银杏叶)鱼腥草
Chi V 3 C
1.07587
Chi V 3 P
5.19765
Es Sum D O
13.226
Es Sum T N
0
E Adj Equ
520.358
E Adj Mag
713.16
Hba Count
4
Hbd Count
7
Iac Total
79.6919
Jurs Rasa
0.43480.44030.45908
Jurs Rncg
0.09754
Jurs Rncs
3.971444.096854.15956
Jurs Rpcg
0.13133
Jurs Rpcs
0.824720.88816
Jurs Rpsa
0.540910.559690.56519
Jurs Sasa
599.924602.391602.853
Jurs Tasa
260.848265.437276.548
Jurs Tpsa
325.844337.416339.076
Num Atoms
32
Num Bonds
35
Num Rings
4
Shadow Xy
114.629115.755116.004
Shadow Xz
47.176847.205647.2494
Shadow Yz
45.896345.950947.4481
Shadow Nu
2.793712.794962.80742
Tcm Name2
Bupleurum chinenseCHI YANG;YOU GAN YE;HU ZHANG;HU ZHANG YE;OU ZHOU QI YE SHU;YU XING CAO;TIAN QIAO MAI GEN;CE BAI YE;DUO SUI LIAO;MAN SHAN HONG;YI ZHI HUANG HUA;YUN TAI;HEI ZI LI GUO JI SHENG;LING NAN DU JUAN;SHUI LIAO;HONG KUAI ZI;MANG QI GU;ZI JIN NIU;ZHUO SE LI;BIAN XU;LONG YAN YE;MAO YAN CAO;SAN BAI CAO;Occurs in many plants;RI BEN GUI DENG QING;SHAN YING TAO;SHUI MA TIAO;GUAN YE LIAN QIAO;YANG MEI SHU PI;ZHAI YE BAN FENG HE;OW ZHOU YOU CAI;SANG JI SHENG;BAI GUO YE
V Adj Equ
368.406
V Adj Mag
429.05
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/柴胡/Structure/Bupleurum chinense/quercetin-3-rhamnoside.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/quercitrin.mol2/TCM_database/2003_3d_all/7223.mol2
Reference
2, 6, 433, 658, 660, 2536, 4163,4205, 4329, 4535, 4996, 5034, 5508
Chi V 3 Ch
0
Dipole Mag
5.004175.007275.25979
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
69.586
Es Sum Ss O
16.63
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.6371
Kappa 2 Am
8.42256
Kappa 3 Am
4.01558
Num Hdonors
7
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.51
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-2.45
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.745
Es Sum S Ch3
1.423
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-379.704-382.55-384.513
Jurs Dpsa 3
133.159136.487136.967
Jurs Fnsa 1
0.815160.818830.81891
Jurs Fnsa 2
-3.23914-3.25372-3.25403
Jurs Fnsa 3
-0.19956-0.20605-0.2082
Jurs Fpsa 1
0.181080.181160.18483
Jurs Fpsa 2
0.308280.308410.31466
Jurs Fpsa 3
0.020110.020350.02149
Jurs Pnsa 1
491.048491.237493.683
Jurs Pnsa 2
-1951.23-1951.98-1961.7
Jurs Pnsa 3
-120.208-124.216-124.899
Jurs Ppsa 1
108.687109.17111.344
Jurs Ppsa 3
12.068312.271512.951
Jurs Wnsa 1
294.705295.803297.618
Jurs Wnsa 2
-1171.04-1175.4-1182.62
Jurs Wnsa 3
-72.4124-74.8838-74.93
Jurs Wpsa 1
65.203865.813467.0724
Jurs Wpsa 3
7.240067.39797.80156
Num Pi Bonds
0
Tcm Name En
Houttuynia cordataJapanese Alder;Emblic Leafflower Leaf;Japanese Fleeceflower;Japanese Fleeceflower Leaf;Horsechestnut;Heartleaf Houttuynia;Golden Buckwheat Root;Chinese Arborvitae Leaf;Manyspike Knotweed;Dahurian Rhododendron;Common Goldenrod;Rape ;Black-purple Scurrula*;Lingnan Rhododendron*;Red-knees ;Willowherb (Firewood);Dichotoma Forked Fern;Japanese Ardisia;Black Oak;Common Knotgrass;Longan Leaf;Crescent-shaped Euphorbia;Chinese LizardtaiI;Bronzeleaf Rodgersflower;Downy Cherry;Thunberg Knotweed;Common St.John’swort;Chinese Waxmyrtle Bark;Lanceleaf Wingseedtree;Rape;Parasite Scurrula;Ginkgo LeafRadix Bupleuri;Houttuynia cordata
Level1 Name
1.解表药(28-28);2.清热药(64-64)2.清热药(64-64)
Level2 Name
2.发散风热药(12-12)3.清热解毒药(30-30)
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.351
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
0.589
Admet Ext Ppb
-13.0449
Drug Likeness
0.276
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
0
Es Count Dss C
3
Es Count S Ch3
1
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
11
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
23
Organic Count
32
Rad Of Gyration
3.8973.900973.90142
Shadow Xyfrac
0.586750.587560.58807
Shadow Xzfrac
0.643690.66088
Shadow Yzfrac
0.649940.65050.68338
Strain Energy
36.8542.6642.85
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
448.101
Molecular Sasa
599.759
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.160814.309214.3234
Shadow Ylength
13.764913.78413.787
Shadow Zlength
5.044045.121915.12471
Level1 Name En
exterior-releasing medicinalheat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinalwind-heat dispersing
Admet Bbb Level
4
Isomeric Smiles
C[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)OC[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Molecular Savol
531.424
Molecule Weight
448.41
Num Atom Classes
32
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.452
Admet Solubility
-3.888
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
Herb Alias Names
SCHEMBL17628907NSC829416NSC-829416
Minimized Energy
1.1417.3717.39
Molecular Weight
448.100518.180
Molecular Volume
323.44331337.51
Molecular Weight
448.377448.38448.4 g/mol519
Molecule Formula
C21H20O11
Num Macro Chains
0
Molecular Formula
C21H20O11C26H30O11
Molecular Formula
C21H20O11C26H30O11
Molecular Formula
C21H20O11
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
32
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
3
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-1.931
Admet Ext Hepatotoxic
0.413009
Admet Unknown Alog P98
0
Molecular Surface Area
403.38
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.517
Admet Ext Ppb Applicability#Md
12.9022
Fda Maximum Daily Dose (Fdamdd)
0.0240.762
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.1122
Admet Ext Ppb Applicability#Mdpvalue
0.007793
Molecular Fractional Polar Surface Area
0.461
Admet Ext Hepatotoxic Applicability#Md
10.9604
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000233
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007025
Quantitative Estimate Of Drug Likeness（Qed）
0.2520.276