Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 12Target: 13Links: 37
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22905
- Core Entity Id
- 28646
- Source Entity Count
- 1
- Preferred Name
- Isorhamnetin
- Name En
- Pubchem Id
- 5281654
- Smiles Canonical
- COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
- Molecular Formula
- C15H10O5
- Molecular Weight
- 270.2400
- Inchikey
- IZQSVPBOUDKVDZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5/c16-9-6-4-8(5-7-9)15-14(19)13(18)12-10(17)2-1-3-11(12)20-15/h1-7,16-17,19H
- Isomeric Smiles
- C1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O
- Cas Id
- 480-19-3
- Ob Score
- 30.8503
- Mol Logp
- 2.2910
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5720
- Polar Surface Area
- 116.4500
- Molecular Volume
- 223.9700
- Alogp
- 1.7050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,5-Dihydroxy-2-(4-Hydroxyphenyl)Chromone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,5-Dihydroxy-2-(4-Hydroxyphenyl)Chromone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)chromone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)chromone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)chromone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)chromone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-Methylquercetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methylquercetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methylquercetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methylquercetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isorhamnetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isorhamnetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isorhamnetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isorhamnetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
isorhamnetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
沙棘;旋覆花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
白果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
菟丝子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
金荞麦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cuscuta chinensis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Inula Britannica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cuscuta chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Fagopyrum dibotrys
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Ginkgo Nut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
sea-buckthorn;XUAN FU HUA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17794_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
3'-Methoxy-3,4',5,7-tetrahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Methoxy-3,4',5,7-tetrahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Methoxy-3,4',5,7-tetrahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
3'-Methoxyquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
3'-Methoxyquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3'-Methoxyquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-O-Methylquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
3'-O-Methylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-O-Methylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methylquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
3-Methylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methylquercetine
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Methoxy-3,3',5,7-tetrahydroxy-flavone
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Methoxyquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
4'-Methylquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
4'-O-Methylquercetin
Role
alias
Source
TCMBank
Preferred
No
Name
480-19-3
Role
alias
Source
TCMBank
Preferred
No
Name
480-19-3
Role
alias
Source
HERB_v2
Preferred
No
Name
480-19-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3-methoxy-4-hydroxyphenyl)-3,5,7-trihydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-18-05-00496 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
86788-60-5
Role
alias
Source
HERB_v2
Preferred
No
Name
86788-60-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000275
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-003060
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0044723
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0324993
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 75680
Role
alias
Source
TCMBank
Preferred
No
Name
C10084
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3791
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2024312
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2024312
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90419824
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90419824
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-545-5
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 210-050-7
Role
alias
Source
TCMBank
Preferred
No
Name
FLAVONE, 3,4',5,7-TETRAHYDROXY-3'-METHOXY-
Role
alias
Source
TCMBank
Preferred
No
Name
FLAVONE, 4'-METHOXY-3,3',5,7-TETRAHYDROXY-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3'-methoxy-3,4',5,7-tetrahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3,3',5,7-tetrahydroxy-4'-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Isorhamnetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isorhamnetin
Role
alias
Source
TCMBank
Preferred
No
Name
Isorhamnetol
Role
alias
Source
TCMBank
Preferred
No
Name
Isorhamnetol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isorhamnetol
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001863
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163572-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163572-02
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_145406
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetin 3'-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3'-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 3'-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetin, 4'-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL10335363
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10335363
Role
alias
Source
itcmdb_public
Preferred
No
Name
ST5309213
Role
alias
Source
TCMBank
Preferred
No
Name
ST5309356
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00057752
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00517261
Role
alias
Source
TCMBank
Preferred
No
Name
iso-rhamnetin
Role
alias
Source
HERB_v2
Preferred
No
Name
isorhamnetine
Role
alias
Source
HERB_v2
Preferred
No
Name
isorhamnetine
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5-Dihydroxy-2-(4-Hydroxyphenyl)Chromone3-Methylquercetin沙棘;旋覆花白果菟丝子金荞麦BAI GUOCuscuta chinensisInula BritannicaFagopyrum dibotrysGinkgo Nutsea-buckthorn;XUAN FU HUA17794_FLUKA3'-Methoxy-3,4',5,7-tetrahydroxyflavone3'-Methoxyquercetin3'-O-Methylquercetin3,5,7-Trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-benzopyrone3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromen-4-one3,5,7-trihydroxy-2-(4-hydroxy-3-methoxy-phenyl)chromone3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-chromenone3,5-dihydroxy-2-(4-hydroxyphenyl)-4-chromenone3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one3-Methylquercetine4'-Methoxy-3,3',5,7-tetrahydroxy-flavone4'-Methoxyquercetin4'-Methylquercetin4'-O-Methylquercetin480-19-34H-1-Benzopyran-4-one, 2-(3-methoxy-4-hydroxyphenyl)-3,5,7-trihydroxy-4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)- (9CI)4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)- (9CI)4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-5-18-05-00496 (Beilstein Handbook Reference)86788-60-5ACon1_000275AIDS-003060BRN 0044723BRN 0324993C.I. 75680C10084CCRIS 3791CHEMBL2024312DTXSID90419824EINECS 207-545-5EINECS 210-050-7FLAVONE, 3,4',5,7-TETRAHYDROXY-3'-METHOXY-FLAVONE, 4'-METHOXY-3,3',5,7-TETRAHYDROXY-Flavone, 3'-methoxy-3,4',5,7-tetrahydroxy-Flavone, 3,3',5,7-tetrahydroxy-4'-methoxy-IsorhamnetolMEGxp0_001863NCGC00163572-01NCGC00163572-02Oprea1_145406Quercetin 3'-methyl etherQuercetin, 4'-methyl etherSCHEMBL10335363ST5309213ST5309356ZINC00057752ZINC00517261iso-rhamnetinisorhamnetine13.补虚药(60-62)2.清热药(64-64)9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinalheat-clearing medicinaltonifying and replenishing medicinal1.温化寒痰药(8-8)2.补阳药(22-23)3.清热解毒药(30-30)cold-phlegm resolving and warming medicinalheat-clearing and detoxicating medicinalyang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
480-19-3
Hit
C0157
Herb
HBIN007612HBIN008965HBIN031114HBIN041537
Npass
NPC125062NPC126004
Tcmid
11645
Tcmsp
MOL000354MOL005940MOL006078MOL007280
Sym Map
SMIT00032SMIT00900SMIT02622SMIT07756SMIT08748
Tcm Id
10756107571178815127155121609816792172253351
Pub Chem
52816545393154
Tcmbank
TCMBANKIN003084TCMBANKIN005792TCMBANKIN041498TCMBANKIN053055TCMBANKIN057811TCMBANKIN061590
Etcm Ingredient
3,5-dihydroxy-2-(4-hydroxyphenyl)chromoneisorhamnetin
Itcmdb Generated
ITX-INGREDIENT-00B46E64F1BCITX-INGREDIENT-09A3A1A66DAAITX-INGREDIENT-18A4D6001E4BITX-INGREDIENT-3BB2CBDE161DITX-INGREDIENT-532858259F5AITX-INGREDIENT-A631728916E7
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.588353.708133.84922
Jx
1.985112.058062.10409
Jy
2.097982.175112.22558
Bic
0.711350.735090.76984
Cic
0.674330.815420.9352
Phi
3.821823.98562
Sic
0.793250.819730.85092
Log D
0.0960.6671.5811.693
Sc 0
23
Sc 1
25
Sc 2
37
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
1.7051.856
Chi 0
16.723216.7233
Chi 1
10.9179
Chi 2
10.227810.2498
In Ch I
InChI=1S/C15H10O5/c16-9-6-4-8(5-7-9)15-14(19)13(18)12-10(17)2-1-3-11(12)20-15/h1-7,16-17,19HInChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
Mol Wt
270.24316.2649999999999
Pmi X
133.517137.753138.033171.21
Cas Id
480-19-3
Energy
33.3637.9738.2838.74
Sc 3 C
10
Sc 3 P
51
Smiles
C1(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C(OC([H])([H])[H])C(c3c(O1)c([H])c(O[H])c([H])c3O[H])=OC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)OCOC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)Oc1(O[H])c([H])c(OC(c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])=C(O[H])C3=O)c3c(O[H])c1[H]c1(O[H])c([H])c(O[C@@]([H])(c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])[C@]([H])(O[H])C3=O)c3c(O[H])c1[H]c1([H])c(O[H])c(C(=O)[C@@]([H])(O[H])[C@]([H])(c2c([H])c([H])c(O[H])c(OC([H])([H])[H])c2[H])O3)c3c([H])c1O[H]
Zagreb
124
37 Flag
37
Chi 3 C
1.892171.90484
Chi 3 P
8.803638.9003
Chi V 0
11.900412.0551
Chi V 1
6.51196.738756.73876
Chi V 2
4.833574.835085.11685
C Count
16
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.38331
Mol Log P
2.2910000000000012.576800000000001
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.2380.197
Chi 3 Ch
0
Dipole X
-5.06721.089091.207912.32217
Dipole Y
-0.084641.678012.045562.35646
Dipole Z
-0.00024-0.059130.000060.05725
Iac Mean
1.507981.51011
In Ch Ikey
IZQSVPBOUDKVDZ-UHFFFAOYSA-NZLNYYIOAMRCRGD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.8503432230.85034322;46.4376249944.1387469644.13874744.13949.60449.6043770549.604377;30.850343;46.437625
Suppress
01
Tcm Name
沙棘;旋覆花白果菟丝子金荞麦
Chi V 3 C
0.625280.626030.68171
Chi V 3 P
3.359383.377263.65416
Es Sum D O
12.24312.30112.499
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
52.853955.7953
Jurs Rasa
0.508870.517710.528910.53058
Jurs Rncg
0.145990.1460.14957
Jurs Rncs
3.942544.198967.633457.63421
Jurs Rpcg
0.188690.201590.20184
Jurs Rpcs
1.139371.230521.509441.51124
Jurs Rpsa
0.469410.471080.482280.49112
Jurs Sasa
475.364475.575475.851477.967
Jurs Tasa
242.009246.357251.429253.603
Jurs Tpsa
223.935224.364229.494233.566
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
86.006686.054586.081686.59
Shadow Xz
38.837239.312741.38541.3901
Shadow Yz
22.690424.970725.131928.9796
Shadow Nu
3.392713.393964.07014.11162
Tcm Name2
BAI GUOCuscuta chinensisInula Britannica
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/菟丝子/Cuscuta chinensis/structure/Isorhamnetin.mol2/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金荞麦/structure/3-methylquercetin.mol2/TCM_database/2003_3d_all/4509.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/沙棘/structure/Isorhamnetin.mol2
Reference
2, 660, 900, 2548, 4500, 4923, 5508, 5532
Chi V 3 Ch
0
Dipole Mag
2.318182.324422.648015.3378
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
38.37138.96339.138
Es Sum Ss O
10.42410.56710.639
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.503615.7538
Kappa 2 Am
5.669795.81885
Kappa 3 Am
2.573622.65682
Num Hdonors
34
Num Chains
7
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
6.0496.2386.445
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.488-0.837-1.339
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.722-0.817-1.72
Es Sum S Ch3
1.2631.3521.368
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-218.867-221.489-227.558-227.745
Jurs Dpsa 3
89.837590.56991.277291.5175
Jurs Fnsa 1
0.729970.732860.738240.73935
Jurs Fnsa 2
-1.80351-1.81083-1.88423-1.88705
Jurs Fnsa 3
-0.16763-0.16922-0.1702-0.17075
Jurs Fpsa 1
0.260640.261750.267130.27002
Jurs Fpsa 2
0.275020.276190.295760.29893
Jurs Fpsa 3
0.021160.021230.02127
Jurs Pnsa 1
347.359348.532351.461352.856
Jurs Pnsa 2
-858.2-861.185-897.036-900.595
Jurs Pnsa 3
-79.7655-80.4721-81.164-81.3489
Jurs Ppsa 1
123.903125.111127.043128.492
Jurs Ppsa 3
10.072110.096910.113210.1686
Jurs Wnsa 1
165.291165.753167.072168.653
Jurs Wnsa 2
-408.375-409.558-426.419-430.454
Jurs Wnsa 3
-37.9565-38.2705-38.5825-38.882
Jurs Wpsa 1
58.89959.798760.418461.143
Jurs Wpsa 3
4.79284.801834.807474.86025
Num Pi Bonds
0
Tcm Name En
Cuscuta chinensisFagopyrum dibotrysGinkgo Nutsea-buckthorn;XUAN FU HUA
Level1 Name
13.补虚药(60-62)2.清热药(64-64)9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)2.补阳药(22-23)3.清热解毒药(30-30)
Admet Psa 2 D
118.422
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.6140
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
1.7051.856
Admet Ext Ppb
-3.84722-6.18239-7.1331
Drug Likeness
0.5720.632
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
13
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
57
Num Fragments
1
Num Hydrogens
1214
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.417973.463373.465693.53094
Shadow Xyfrac
0.594070.729560.73189
Shadow Xzfrac
0.730610.731290.825390.82698
Shadow Yzfrac
0.720930.723140.790690.80922
Strain Energy
33.8434.2334.8535.13
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
02
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
316.058318.074
Molecular Sasa
476.98479.128
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.838713.859813.862813.9805
Shadow Ylength
10.53268.439568.47688.51042
Shadow Zlength
3.400083.400254.083654.08605
Level1 Name En
cough-suppressing and panting-calming medicinalheat-clearing medicinaltonifying and replenishing medicinal
Level2 Name En
cold-phlegm resolving and warming medicinalheat-clearing and detoxicating medicinalyang-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)OCOC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Molecular Savol
425.834426.151
Molecule Weight
270.25316.28
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.892445-1.062490.655265
Admet Solubility
-2.752-2.892-2.93
Canonical Smiles
C1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)OCOC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Herb Alias Names
86788-60-53,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one3,5-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-oneCHEMBL2024312SCHEMBL10335363DTXSID904198244H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-
Minimized Energy
-0.482.843.894.05
Molecular Weight
270.050316.060
Molecular Volume
223.97225234.26238.04
Molecular Weight
316.26316.26 g/mol316.262318.278
Molecule Formula
C16H12O7
Num Macro Chains
0
Molecular Formula
C15H10O5C16H12O7
Molecular Formula
C16H12O7C16H14O7
Molecular Formula
C15H10O5C16H12O7
Num Rotatable Bonds
12
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
32.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-1.873-1.974-2.115
Admet Ext Hepatotoxic
-1.04895-3.347451.05967
Admet Unknown Alog P98
0
Molecular Surface Area
293.15296.92
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
7
Molecular Polar Surface Area
116.45
Admet Ext Cyp2 D6#Prediction
01
Molecular Fractional Polar Sasa
0.4120.414
Admet Ext Ppb Applicability#Md
10.879911.072611.3913
Fda Maximum Daily Dose (Fdamdd)
0.0250.462
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.994512.207614.8505
Admet Ext Ppb Applicability#Mdpvalue
0.2943320.4490710.549551
Molecular Fractional Polar Surface Area
0.3920.397
Admet Ext Hepatotoxic Applicability#Md
10.71569.179439.69774
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0000030.0018740.0029833e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0147180.1645250.368858
Quantitative Estimate Of Drug Likeness（Qed）
0.5720.632