ITCMDBv1
IngredientID 13551

Campherol

C15H10O6

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

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Herb: 12Ingredient: 1Reference: 12Target: 12Links: 36
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13551
Core Entity Id
18233
Source Entity Count
1
Preferred Name
Campherol
Name En
Pubchem Id
5280863
Smiles Canonical
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
Molecular Formula
C15H10O6
Molecular Weight
286.2390
Inchikey
IYRMWMYZSQPJKC-UHFFFAOYSA-N
Inchi
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Cas Id
Ob Score
41.8820
Mol Logp
2.2824
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
1
Drug Likeness
0.5460
Polar Surface Area
107.2200
Molecular Volume
199.2800
Alogp
1.8720

Names

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

Name
Campherol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Campherol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kaempferol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kaempferol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kaempferol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kaemferol;kampferol;kaempferol;campherol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
kaempferol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
水红花子;淫羊藿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
积雪草;老鹳草;红景天;桑枝;月季花;苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
通草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
马齿苋;沙棘;柴胡;青黛;旋覆花;莲子;柿蒂;京大戟;益母草;核桃仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
高良姜;藕节
Role
TCM_name
Source
TCMBank
Preferred
No
Name
黄芪(膜荚黄芪) 大金钱草 尖叶番泻叶 猫眼草 鸡眼草 白果 藏红花 猫眼草 毛茛科 山野豌豆 狭叶香蒲 夹竹桃科属（夹竹桃科） 蛇葡萄 台湾黄檗 旋覆花 十字花科 山奈 窄叶半枫荷 油柑叶 细梗香草 窝儿七 鼠李 台湾筋骨草 菟丝子 南方菟丝子 黄海棠 番泻叶 分叉当归 黄海棠 大金钱草(金钱草 兰屿白芨 罗布麻 白果叶(银杏叶) 啤酒花菟丝子 三棱 百蕊草 满山红 圣地红景天 集字木 麻黄(草麻黄) 山荷叶 石韦 旋覆花 山柰 中国旋覆花 照山白 叶下珠 蛇葡萄 委陵菜 番泻叶 醋柳果 杜仲 三棱 百蕊草 梁山杜鹃 窝儿七 尖叶番泻叶 狭叶香蒲 黄花蒿 山野豌豆 树立 异株荨麻 木贼 黄花蒿 蜂胶 豆科 红花 麻黄(草麻黄) 中国旋覆花 蒙古黄芪 大菟丝子 窄叶半枫荷 异株荨麻 杜仲 石苇 人参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Bupleurum chinense;Polygonum tinctorium;Inula Britannica;Nelumbo nucifera Gaertn
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Epimedium sagittatum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HUANG QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
野老鹳草 Geranium carolinianum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Alpinia officinarum;Nodus Nelumbinis Rhizomatis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Centella asiatica;Herba Geranii;Rhodiola rosea;Morus alba;YUE JI HUA;Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Fructus Polygoni Orientalis ;Epimedium Herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Membranous Milkvetch
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Portulaca oleracea;sea-buckthorn;Radix Bupleuri;Indigo Naturalis;XUAN FU HUA;Nelumbo nucifera Gaertn;SHI DI;Euphorbia pekinensis Rupr;YI MU CAO;Juglans regia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Tetrapanax papyriferus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,4',5,7-Tetrahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,4',5,7-Tetrahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4',5,7-Tetrahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-triOH-Flavone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,4'-Trihydroxyflavonol
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-olate
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-05-00251 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
520-18-3
Role
alias
Source
TCMBank
Preferred
No
Name
520-18-3
Role
alias
Source
HERB_v2
Preferred
No
Name
520-18-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
60010_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_001867
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-36096
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-001404
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_001294
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0304401
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_001176
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 75640
Role
alias
Source
TCMBank
Preferred
No
Name
C05903
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-520-18-3
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 41
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28499
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:58573
Role
alias
Source
TCMBank
Preferred
No
Name
CPD1F-90
Role
alias
Source
TCMBank
Preferred
No
Name
Campherol
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-287-6
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3,4',5,7-tetrahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3,4',5,7-tetrahydroxy- (7CI,8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
HSCI1_000027
Role
alias
Source
TCMBank
Preferred
No
Name
Indigo yellow
Role
alias
Source
TCMBank
Preferred
No
Name
K0133_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
KMP
Role
alias
Source
TCMBank
Preferred
No
Name
Kaemferol
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempferol
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempherol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kaempherol
Role
alias
Source
TCMBank
Preferred
No
Name
Kaempherol
Role
alias
Source
HERB_v2
Preferred
No
Name
Kampcetin
Role
alias
Source
TCMBank
Preferred
No
Name
Kampferol
Role
alias
Source
TCMBank
Preferred
No
Name
Kampherol
Role
alias
Source
TCMBank
Preferred
No
Name
Kempferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kempferol
Role
alias
Source
HERB_v2
Preferred
No
Name
Kempferol
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_001283
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016480-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00016480-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00091036-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 407289
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 656277
Role
alias
Source
TCMBank
Preferred
No
Name
Nimbecetin
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_650954
Role
alias
Source
TCMBank
Preferred
No
Name
Pelargidenolon
Role
alias
Source
TCMBank
Preferred
No
Name
Pelargidenolon 1497
Role
alias
Source
TCMBank
Preferred
No
Name
Pelargidenon
Role
alias
Source
TCMBank
Preferred
No
Name
Populnetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Populnetin
Role
alias
Source
TCMBank
Preferred
No
Name
Populnetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prestwick0_001098
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_001098
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_001098
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_001098
Role
alias
Source
TCMBank
Preferred
No
Name
Rhamnolutein
Role
alias
Source
TCMBank
Preferred
No
Name
Rhamnolutein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rhamnolutein
Role
alias
Source
HERB_v2
Preferred
No
Name
Rhamnolutin
Role
alias
Source
TCMBank
Preferred
No
Name
Robigenin
Role
alias
Source
TCMBank
Preferred
No
Name
Robigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
Robigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
S00111
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_003058
Role
alias
Source
TCMBank
Preferred
No
Name
ST030560
Role
alias
Source
TCMBank
Preferred
No
Name
Swartziol
Role
alias
Source
TCMBank
Preferred
No
Name
Swartziol
Role
alias
Source
HERB_v2
Preferred
No
Name
Swartziol
Role
alias
Source
itcmdb_public
Preferred
No
Name
TNP00039
Role
alias
Source
TCMBank
Preferred
No
Name
Trifolitin
Role
alias
Source
HERB_v2
Preferred
No
Name
Trifolitin
Role
alias
Source
TCMBank
Preferred
No
Name
Trifolitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC00137345
Role
alias
Source
TCMBank
Preferred
No
Name
kaemperol
Role
alias
Source
TCMBank
Preferred
No
Name
kaempferol
Role
alias
Source
itcmdb_public
Preferred
No
Name
kaempferol
Role
alias
Source
HERB_v2
Preferred
No
Name
kaempferol oxoanion
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio.2007.28-comp30
Role
alias
Source
TCMBank
Preferred
No
Name
nchembio718-comp14
Role
alias
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);15.祛风湿药(23-26);13.补虚药(60-62);8.活血化瘀药(33-33);2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;wind-dampness dispelling medicinal;tonifying and replenishing medicinal;blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10);1.祛风湿散寒药(13-13);1.补气药(15-15);2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal;wind-dampness dispelling and cold dispersing medicinal;qi-tonifying medicinal;blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Kaempferolkaemferol;kampferol;kaempferol;campherol水红花子;淫羊藿积雪草;老鹳草;红景天;桑枝;月季花;苦蔘通草马齿苋;沙棘;柴胡;青黛;旋覆花;莲子;柿蒂;京大戟;益母草;核桃仁高良姜;藕节黄芪(膜荚黄芪) 大金钱草 尖叶番泻叶 猫眼草 鸡眼草 白果 藏红花 猫眼草 毛茛科 山野豌豆 狭叶香蒲 夹竹桃科属（夹竹桃科） 蛇葡萄 台湾黄檗 旋覆花 十字花科 山奈 窄叶半枫荷 油柑叶 细梗香草 窝儿七 鼠李 台湾筋骨草 菟丝子 南方菟丝子 黄海棠 番泻叶 分叉当归 黄海棠 大金钱草(金钱草 兰屿白芨 罗布麻 白果叶(银杏叶) 啤酒花菟丝子 三棱 百蕊草 满山红 圣地红景天 集字木 麻黄(草麻黄) 山荷叶 石韦 旋覆花 山柰 中国旋覆花 照山白 叶下珠 蛇葡萄 委陵菜 番泻叶 醋柳果 杜仲 三棱 百蕊草 梁山杜鹃 窝儿七 尖叶番泻叶 狭叶香蒲 黄花蒿 山野豌豆 树立 异株荨麻 木贼 黄花蒿 蜂胶 豆科 红花 麻黄(草麻黄) 中国旋覆花 蒙古黄芪 大菟丝子 窄叶半枫荷 异株荨麻 杜仲 石苇 人参Bupleurum chinense;Polygonum tinctorium;Inula Britannica;Nelumbo nucifera GaertnEpimedium sagittatumHUANG QI野老鹳草 Geranium carolinianumAlpinia officinarum;Nodus Nelumbinis RhizomatisCentella asiatica;Herba Geranii;Rhodiola rosea;Morus alba;YUE JI HUA;Sophora flavescensFructus Polygoni Orientalis ;Epimedium HerbMembranous MilkvetchPortulaca oleracea;sea-buckthorn;Radix Bupleuri;Indigo Naturalis;XUAN FU HUA;Nelumbo nucifera Gaertn;SHI DI;Euphorbia pekinensis Rupr;YI MU CAO;Juglans regiaTetrapanax papyriferus3,4',5,7-Tetrahydroxyflavone3,5,7-TRIHYDROXY-2-(4-HYDROXYPHENYL)-4H-CHROMEN-4-ONE3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one3,5,7-triOH-Flavone3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4-chromenone3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromone4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)- (9CI)4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol5,7,4'-Trihydroxyflavonol5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-olate5-18-05-00251 (Beilstein Handbook Reference)520-18-360010_FLUKAACon1_001867AI3-36096AIDS-001404BPBio1_001294BRN 0304401BSPBio_001176C.I. 75640C05903CAS-520-18-3CCRIS 41CHEBI:28499CHEBI:58573CPD1F-90EINECS 208-287-6Flavone, 3,4',5,7-tetrahydroxy-Flavone, 3,4',5,7-tetrahydroxy- (7CI,8CI)HSCI1_000027Indigo yellowK0133_SIGMAKMPKaemferolKaempherolKampcetinKampferolKampherolKempferolMEGxp0_001283NCGC00016480-01NCGC00016480-02NCGC00091036-01NSC 407289NSC 656277NimbecetinOprea1_650954PelargidenolonPelargidenolon 1497PelargidenonPopulnetinPrestwick0_001098Prestwick1_001098Prestwick2_001098Prestwick3_001098RhamnoluteinRhamnolutinRobigeninS00111SPBio_003058ST030560SwartziolTNP00039TrifolitinZINC00137345kaemperolkaempferol oxoanionnchembio.2007.28-comp30nchembio718-comp1417.温里药(11-13)2.清热药(64-64)2.清热药(64-64);15.祛风湿药(23-26);13.补虚药(60-62);8.活血化瘀药(33-33);2.清热药(64-64)4.利水渗湿药(27-27)8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinaldampness-resolving medicinalheat-clearing medicinalheat-clearing medicinal;wind-dampness dispelling medicinal;tonifying and replenishing medicinal;blood-activating and stasis-resolving medicinalinterior-warming medicinal2.利水通淋药(11-11)2.清热燥湿药(10-10);1.祛风湿散寒药(13-13);1.补气药(15-15);2.活血调经药(11-11)3.活血疗伤药(9-9)3.清热解毒药(30-30)blood-activating trauma-curing medicinalheat-clearing and dampness-drying medicinal;wind-dampness dispelling and cold dispersing medicinal;qi-tonifying medicinal;blood-activating menstruationregulating medicinalheat-clearing and detoxicating medicinalwater-draining and strangury-relieving medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
520-18-3
Hit
C0164
Herb
HBIN019495HBIN031730HBIN031753HBIN032026
Npass
NPC116775
Tcmid
120173318233183355003702637149
Tcmsp
MOL000422
Sym Map
SMIT00041
Tcm Id
10765107661076711332113331133411335113361310213103131041310513106131071310813109131101381413815145781458814589145901459114942149551495615272153961602416075161001612116801168021831218313183141831518316183171831818319183201839418395183961839718398183991840018401184022023520236202472306132399868
Pub Chem
5280863
Tcmbank
TCMBANKIN008815TCMBANKIN050558TCMBANKIN052064TCMBANKIN054037TCMBANKIN055412TCMBANKIN057797TCMBANKIN058213
Itcmdb Generated
ITX-INGREDIENT-373D0F2B4FCCITX-INGREDIENT-3D50161BC7F7ITX-INGREDIENT-40A1468EB66CITX-INGREDIENT-5C118F0DE82DITX-INGREDIENT-B37B2FC6A67BITX-INGREDIENT-C6DF02D50E74

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.43993
Jx
2.06841
Jy
2.17145
Bic
0.69434
Cic
0.95238
Phi
3.16908
Sic
0.78317
Log D
0.0420.727
Sc 0
21
Sc 1
23
Sc 2
34
Type
Blood ingredients,Other ingredients,Metabolic ingredients
Alog P
1.872
Chi 0
15.1459
Chi 1
9.96923
Chi 2
9.52903
In Ch I
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Mol Wt
286.239
Pmi X
115.063115.816115.839115.843115.848115.913
Energy
31.8533.1333.1533.1733.3233.74
Sc 3 C
9
Sc 3 P
46
Smiles
C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C(C(c3c(O1)c([H])c(O[H])c([H])c3O[H])=O)O[H]C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OO=C1C(=C(c2c([H])c([H])c(O[H])c([H])c2[H])Oc(c([H])c(O[H])c([H])c3O[H])c13)O[H]c1(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[H])C3=O)c3c(O[H])c1[H]c1(O[H])c([H])c([H])c(C2=C(O[H])C(=O)c3c(c([H])c(O[H])c([H])c3O[H])O2)c([H])c1[H]c1([H])c(O[H])c(C(=O)C(O[H])=C(c2c([H])c([H])c(O[H])c([H])c2[H])O3)c3c([H])c1O[H]c1([H])c(O[H])c([H])c(OC(c2c([H])c([H])c(O[H])c([H])c2[H])=C(O[H])C3=O)c3c1O[H]
Zagreb
114
37 Flag
37
Chi 3 C
1.778471.77848
Chi 3 P
8.0334
Chi V 0
10.5695
Chi V 1
5.98286
Chi V 2
4.49382
C Count
15
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.06238
Mol Log P
2.282400000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.734
Chi 3 Ch
0
Dipole X
-2.33729-2.33765-2.342451.215283.559423.64368
Dipole Y
-0.619940.603552.753172.755462.755633.40624
Dipole Z
-0.00032-0.00041-0.000420.000080.000270.00049
Iac Mean
1.49186
In Ch Ikey
IYRMWMYZSQPJKC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
41.88241.8822495441.88225
Suppress
0
Tcm Name
水红花子;淫羊藿积雪草;老鹳草;红景天;桑枝;月季花;苦蔘通草马齿苋;沙棘;柴胡;青黛;旋覆花;莲子;柿蒂;京大戟;益母草;核桃仁高良姜;藕节黄芪(膜荚黄芪) 大金钱草 尖叶番泻叶 猫眼草 鸡眼草 白果 藏红花 猫眼草 毛茛科 山野豌豆 狭叶香蒲 夹竹桃科属（夹竹桃科） 蛇葡萄 台湾黄檗 旋覆花 十字花科 山奈 窄叶半枫荷 油柑叶 细梗香草 窝儿七 鼠李 台湾筋骨草 菟丝子 南方菟丝子 黄海棠 番泻叶 分叉当归 黄海棠 大金钱草(金钱草 兰屿白芨 罗布麻 白果叶(银杏叶) 啤酒花菟丝子 三棱 百蕊草 满山红 圣地红景天 集字木 麻黄(草麻黄) 山荷叶 石韦 旋覆花 山柰 中国旋覆花 照山白 叶下珠 蛇葡萄 委陵菜 番泻叶 醋柳果 杜仲 三棱 百蕊草  梁山杜鹃 窝儿七 尖叶番泻叶 狭叶香蒲 黄花蒿 山野豌豆 树立 异株荨麻 木贼 黄花蒿 蜂胶 豆科 红花 麻黄(草麻黄) 中国旋覆花 蒙古黄芪 大菟丝子 窄叶半枫荷 异株荨麻 杜仲 石苇 人参
Admet Bbb
-1.308
Chi V 3 C
0.57634
Chi V 3 P
3.06484
Es Sum D O
12.12
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
0.487170.487750.489370.49244
Jurs Rncg
0.16466
Jurs Rncs
8.539358.64528.680498.71578
Jurs Rpcg
0.24085
Jurs Rpcs
1.6871.803341.861521.91969
Jurs Rpsa
0.507550.510620.512240.51282
Jurs Sasa
438.963439.255443.198444.67
Jurs Tasa
213.992216.166216.891
Jurs Tpsa
222.797225.263226.307227.78
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.030778.071478.252278.259378.259678.2602
Shadow Xz
38.838.810938.811338.811938.865538.8767
Shadow Yz
23.389723.441223.448923.451223.451623.4578
Shadow Nu
4.06624.06734.067324.067364.072324.07355
Tcm Name2
Bupleurum chinense;Polygonum tinctorium;Inula Britannica;Nelumbo nucifera GaertnEpimedium sagittatumHUANG QI野老鹳草 Geranium carolinianum
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/17.温里药(11-13)/高良姜/structure/kaempferol.mol2/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/积雪草/structure/kaempferol.mol2;/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/老鹳草/野老鹳草 Geranium carolinianum/structure/3D/Kacmpfcrol.mol2;/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/红景天/3D/kaemperol.mol2;/TCM_database/15.祛风湿药(23-26)/2.祛风湿清热药(5-8)/桑枝/strcuture/3D/Kaempferol.mol2;/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/kaempferol.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/马齿苋/structure/kaempferol.mol2/TCM_database/2003_3d_all/4653.mol2/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/通草/structure/kaempferol.mol2/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/水红花子/Structure/kaempferol.mol2
Reference
2, 4, 279, 283, 397, 463, 468, 552, 573, 658, 660, 1521, 3014, 3015, 3522, 4187, 4205, 4247, 4416, 4454, 4483, 4500, 4722, 4723, 5501, 5508, 5519, 5527, 5529
Chi V 3 Ch
0
Dipole Mag
3.6133.613363.613463.614833.616543.69333
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
38.363
Es Sum Ss O
5.409
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6247
Kappa 2 Am
4.88456
Kappa 3 Am
2.26884
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
7.819
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.633
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.58
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
-317.043-318.683-320.043-321.468
Jurs Dpsa 3
85.25586.016186.398987.212
Jurs Fnsa 1
0.859860.860880.862660.86299
Jurs Fnsa 2
-1.88472-1.88696-1.89086-1.89158
Jurs Fnsa 3
-0.17971-0.18029-0.18075-0.18103
Jurs Fpsa 1
0.1370.137330.139110.14013
Jurs Fpsa 2
0.126960.127260.128910.12986
Jurs Fpsa 3
0.014510.014660.015080.01509
Jurs Pnsa 1
378.149378.823382.333382.357
Jurs Pnsa 2
-828.853-830.33-838.024-838.076
Jurs Pnsa 3
-78.8816-79.3917-79.9013-80.4975
Jurs Ppsa 1
60.1460.864661.106162.3138
Jurs Ppsa 3
6.373366.497586.624326.71446
Jurs Wnsa 1
166.104166.289169.449170.023
Jurs Wnsa 2
-364.078-364.484-371.41-372.667
Jurs Wnsa 3
-34.6261-34.8732-35.4121-35.7949
Jurs Wpsa 1
26.399226.841226.97527.7091
Jurs Wpsa 3
2.797672.879712.909762.98572
Num Pi Bonds
0
Tcm Name En
Alpinia officinarum;Nodus Nelumbinis RhizomatisCentella asiatica;Herba Geranii;Rhodiola rosea;Morus alba;YUE JI HUA;Sophora flavescensFructus Polygoni Orientalis ;Epimedium HerbMembranous MilkvetchPortulaca oleracea;sea-buckthorn;Radix Bupleuri;Indigo Naturalis;XUAN FU HUA;Nelumbo nucifera Gaertn;SHI DI;Euphorbia pekinensis Rupr;YI MU CAO;Juglans regiaTetrapanax papyriferus
Level1 Name
17.温里药(11-13)2.清热药(64-64)2.清热药(64-64);15.祛风湿药(23-26);13.补虚药(60-62);8.活血化瘀药(33-33);2.清热药(64-64)4.利水渗湿药(27-27)8.活血化瘀药(33-33)
Level2 Name
2.利水通淋药(11-11)2.清热燥湿药(10-10);1.祛风湿散寒药(13-13);1.补气药(15-15);2.活血调经药(11-11)3.活血疗伤药(9-9)3.清热解毒药(30-30)
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
1.872
Admet Ext Ppb
-4.6066
Drug Likeness
0.546
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
3
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
3.299913.307513.30773.307733.307753.30993
Shadow Xyfrac
0.643830.645770.64642
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.78787
Strain Energy
31.6833.0933.133.1133.2633.67
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
440.795
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.825513.829313.829413.829513.847513.8516
Shadow Ylength
8.730428.74978.75338.754078.754298.75663
Shadow Zlength
3.400083.400093.40013.400133.400363.40039
Level1 Name En
blood-activating and stasis-resolving medicinaldampness-resolving medicinalheat-clearing medicinalheat-clearing medicinal;wind-dampness dispelling medicinal;tonifying and replenishing medicinal;blood-activating and stasis-resolving medicinalinterior-warming medicinal
Level2 Name En
blood-activating trauma-curing medicinalheat-clearing and dampness-drying medicinal;wind-dampness dispelling and cold dispersing medicinal;qi-tonifying medicinal;blood-activating menstruationregulating medicinalheat-clearing and detoxicating medicinalwater-draining and strangury-relieving medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Molecular Savol
395.016
Molecule Weight
286.25
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.24085
Admet Solubility
-2.589
Canonical Smiles
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Herb Alias Names
kaempferol520-18-3KaempherolRobigeninPopulnetinRhamnoluteinTrifolitinKempferolSwartziol3,4',5,7-Tetrahydroxyflavone
Minimized Energy
0.040.060.070.17
Molecular Volume
199.28201.68202.36202.71
Molecular Weight
286.236286.24 g/mol
Molecule Formula
C15H10O6|C15H11O6|C15H9O7
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
-2.083
Admet Ext Hepatotoxic
1.40834
Admet Unknown Alog P98
0
Molecular Surface Area
257.79
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
0
Molecular Fractional Polar Sasa
0.434
Admet Ext Ppb Applicability#Md
10.5146
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.44661
Admet Ext Ppb Applicability#Mdpvalue
0.728974
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
7.50966
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.608177
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.970291